Template:Infobox drug/testcases5#PDB ligand

Drugbank

:URl change 2021-01-27

:{{t links|Infobox drug/formatDrugBank/sandbox}}

:{{t links|DrugBank/sandbox}}

UNII

:Dec 2020: talk [https://en.wikipedia.org/w/index.php?title=Template_talk:Infobox_drug&type=revision&diff=994506680&oldid=993712202&diffmode=source]

Aspirin R16CO5Y76E

:{{t links|Infobox drug/formatUNII}}

:{{Infobox drug/formatUNII|localValue=R16CO5Y76E}}

;sandbox

:{{Infobox drug/formatUNII/sandbox|localValue=R16CO5Y76E}}

PDB ligand

:Oct 2020, Template_talk:Infobox_drug#PDB

{{testcase table

| drug_name = Valganciclovir

| image = Valganciclovir structure.svg

| index2_label = [test]

| CAS_number = 175865-60-8

| CAS_supplemental =

| PubChem = 135413535

| IUPHAR_ligand = 4716

| DrugBank = DB01610

| ChemSpiderID = 57721

| UNII = GCU97FKN3R

| KEGG = D02495

| KEGG2 = D03256

| ChEBI =

| ChEMBL = 1201314

| NIAID_ChemDB = 032967

| PDB_ligand = F9E

| PDB_ligand2 = TYL

| SMILES = O=C(OCC(OCn1c2N\C(=N/C(=O)c2nc1)N)CO)[C@@H](N)C(C)C

| StdInChI = 1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1

| StdInChIKey = WPVFJKSGQUFQAP-GKAPJAKFSA-N

}}

KEGG

{{testcase table

| drug_name = ID's

| Verifiedfields = changed

| verifiedrevid = 415028406

| CAS_number_Ref =

| CAS_number = 165800-03-3

| DrugBank =

| DrugBank_Ref =

| ChemSpiderID_Ref =

| ChemSpiderID = 390139

| UNII_Ref =

| UNII = ISQ9I6J12J

| KEGG_Ref = {{keggcite|correct|kegg}}

| KEGG = D00947

| ChEMBL_Ref =

| ChEMBL = 126

| ChEBI_Ref =

| ChEBI = 127

| smiles = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3

| StdInChI_Ref = {{stdinchicite|correct|chemspider}}

| StdInChI = 1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1

| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}

| StdInChIKey = TYZROVQLWOKYKF-ZDUSSCGKSA-N

| ATC_prefix = J01

| ATC_suffix = XX08

| NIAID_ChemDB = 070944

| PDB_ligand = ZLD

|PubChem=4091

|PubChemSubstance=10099

}}

Test 1

{{testcase table

| drug_name = ID's

| Verifiedfields = changed

| verifiedrevid = 415028406

| CAS_number_Ref = {{cascite|correct|??}}

| CAS_number = 165800-03-3

| DrugBank = DB00601

| DrugBank_Ref = {{drugbankcite|monkey|??}}

| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}

| ChemSpiderID = 390139

| UNII_Ref = {{fdacite|correct|FDA}}

| UNII = ISQ9I6J12J

| KEGG_Ref = {{keggcite|correct|kegg}}

| KEGG = D00947

| ChEMBL_Ref = {{ebicite|correct|EBI1}}

| ChEMBL = 126

| ChEBI_Ref = {{ebicite|correct|EBI2}}

| ChEBI = 127

| smiles = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3

| StdInChI_Ref = {{stdinchicite|correct|chemspider}}

| StdInChI = 1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1

| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}

| StdInChIKey = TYZROVQLWOKYKF-ZDUSSCGKSA-N

| ATC_prefix = J01

| ATC_suffix = XX08

| NIAID_ChemDB = 070944

| PDB_ligand = ZLD

|PubChem=4091

|PubChemSubstance=10099

}}

id's indexed <blank>,2 with index 0, 2

{{testcase table

| index_label=ix0

| index2_label=ix2

| index_comment=Some general note about index_label

| index2_comment=Some general note about index2_label

| IUPAC_name =Aaa

| IUPAC_name2 =Bbb

| drug_name = ID's with index2_label

| CAS_number_Ref = {{cascite|correct|??}}

| CAS_number = 165800-03-3

| CAS_number2 = 165800-03-2

| DrugBank = DB00601

| DrugBank2 = DB00602

| DrugBank_Ref = {{drugbankcite|monkey|??}}

| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}

| ChemSpiderID = 390139

| ChemSpiderID2 = 390132

| UNII_Ref = {{fdacite|correct|FDA}}

| UNII = ISQ9I6J12J

| UNII2 = ISQ9I6J122

| KEGG_Ref = {{keggcite|correct|kegg}}

| KEGG = D00947

| KEGG2 = D00942

| ChEMBL_Ref = {{ebicite|correct|EBI1}}

| ChEMBL = 126

| ChEMBL2 = 1262

| ChEBI_Ref = {{ebicite|correct|EBI2}}

| ChEBI = 127

| ChEBI2 = 1272

| IUPHAR_ligand = 1133

| IUPHAR_ligand2 = 1132

| SMILES = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3

| SMILES2 = O=C22[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc2

| StdInChI_Ref = {{stdinchicite|correct|chemspider}}

| StdInChI = 1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1

| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}

| StdInChIKey = TYZROVQLWOKYKF-ZDUSSCGKSA-N

| StdInChI2 = 1S/22C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s2

| StdInChIKey2 = 22ZROVQLWOKYKF-ZDUSSCGKSA-2

| ATC_prefix = J01

| ATC_suffix = XX08

| ATC_prefix2 = J02

| ATC_suffix2 = XX02

| NIAID_ChemDB = 070944

| NIAID_ChemDB2 = 070922

| PDB_ligand = ZLD

| PDB_ligand2 = ZLD2

| PubChem=4091

| PubChem2=4092

| PubChemSubstance=10099

| E_number=E111

| E_number2=E222

}}

index-2

{{testcase table

| IUPAC_name =Aaa

| IUPAC_name2 =Bbb

| drug_name = ID's with index2_label

| CAS_number_Ref = {{cascite|correct|??}}

| CAS_number = 165800-03-3

| CAS_number2 = 165800-03-2

| DrugBank = DB00601

| DrugBank2 = DB00602

| DrugBank_Ref = {{drugbankcite|monkey|??}}

| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}

| ChemSpiderID = 390139

| ChemSpiderID2 = 390132

| UNII_Ref = {{fdacite|correct|FDA}}

| UNII = ISQ9I6J12J

| UNII2 = ISQ9I6J122

| KEGG_Ref = {{keggcite|correct|kegg}}

| KEGG = D00947

| KEGG2 = D00942

| ChEMBL_Ref = {{ebicite|correct|EBI1}}

| ChEMBL = 126

| ChEMBL2 = 1262

| ChEBI_Ref = {{ebicite|correct|EBI2}}

| ChEBI = 127

| ChEBI2 = 1272

| IUPHAR_ligand = 1133

| IUPHAR_ligand2 = 1132

| SMILES = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3

| SMILES2 = O=C22[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc2

| StdInChI_Ref = {{stdinchicite|correct|chemspider}}

| StdInChI = 1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1

| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}

| StdInChIKey = TYZROVQLWOKYKF-ZDUSSCGKSA-N

| StdInChI2 = 1S/22C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s2

| StdInChIKey2 = 22ZROVQLWOKYKF-ZDUSSCGKSA-2

| ATC_prefix = J01

| ATC_suffix = XX08

| ATC_prefix2 = J02

| ATC_suffix2 = XX02

| NIAID_ChemDB = 070944

| NIAID_ChemDB2 = 070922

| PDB_ligand = ZLD

| PDB_ligand2 = ZLD2

| PubChem=4091

| PubChem2=4092

| PubChemSubstance=10099

| E_number=E111

| E_number2=E222

}}

index-2 only

{{testcase table

| IUPAC_name2 =Bbb

| drug_name = ID's with index2_label

| index2_label=Indx2

| CAS_number2 = 165800-03-2

| DrugBank2 = DB00602

| ChemSpiderID2 = 390132

| UNII2 = ISQ9I6J122

| KEGG2 = D00942

| ChEMBL2 = 1262

| ChEBI2 = 1272

| IUPHAR_ligand2 = 1132

| SMILES2 = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc2

| StdInChI2 = 1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s2

| StdInChIKey2 = TYZROVQLWOKYKF-ZDUSSCGKSA-2

| ATC_prefix2 = J01

| ATC_suffix2 = XX08

| NIAID_ChemDB2 = 070942

| PDB_ligand2 = ZLD2

| PubChem2=4092

}}

Linalool

=Chembox=

:{{para|index_label|}}

:{{para|index1_label|(R)}}

:{{para|index2_label|(S)}}

:{{para|CASNo1_Comment | (R)}}

:{{para|PubChem1_Comment | (R)}}

:{{para|CASNo2_Comment | (S)}}

:{{para|PubChem2_Comment | (S)}}

{{chembox

|Name=Linalool (sandbox)

|Section1={{Chembox Identifiers/sandbox

| index_label =

| index1_label = (R)

| index2_label = (S)

| IUPHAR_ligand = 2469

| CASNo = 78-70-6

| CASNo_Ref = {{cascite|correct|CAS}}

| CASNo1 = 126-91-0

| CASNo1_Comment =

| CASNo1_Ref = {{cascite|changed|CAS}}

| CASNo2 = 126-90-9

| CASNo2_Comment =

| CASNo2_Ref = {{cascite|changed|CAS}}

| PubChem = 6549

| PubChem1 = 443158

| PubChem1_Comment =

| PubChem2 = 67179

| PubChem2_Comment = }}

| show_ss_note =no | show_infobox_ref =no

}}

{{chembox

|Name=Linalool (live version)

|Section1={{Chembox Identifiers

| index_label =

| index1_label = (R)

| index2_label = (S)

| IUPHAR_ligand = 2469

| CASNo = 78-70-6

| CASNo_Ref = {{cascite|correct|CAS}}

| CASNo1 = 126-91-0

| CASNo1_Comment = (R)

| CASNo1_Ref = {{cascite|changed|CAS}}

| CASNo2 = 126-90-9

| CASNo2_Comment = (S)

| CASNo2_Ref = {{cascite|changed|CAS}}

| PubChem = 6549

| PubChem1 = 443158

| PubChem1_Comment = (R)

| PubChem2 = 67179

| PubChem2_Comment = (S) }}

| show_ss_note =no | show_infobox_ref =no

}}

: {{Q|Q410932}}, {{Q|Q27105233}}, {{Q|Q27105200}}

=Linalool by drugbox=

:index1 (R): skipped/unused

{{testcase table

|index_label=

|index1_label=(R)

|index2_label=(S)

|QID=Q410932

|QID1=Q27105233

|QID2=Q27105200

| IUPHAR_ligand = 2469

| CAS_number = 78-70-6

| CAS_number1 = 126-91-0

| CAS_number_Ref = {{cascite|correct|CAS}}

| CAS_number2 = 126-90-9

| CAS_number2_Ref = {{cascite|changed|CAS}}

| PubChem = 6549

| PubChem1 = 443158

| PubChem2 = 67179

}}

Test 2

:SID and CID

{{testcase table

| drug_name = ID's

| Verifiedfields = changed

| verifiedrevid = 415028406

| CAS_number_Ref = {{cascite|correct|??}}

| CAS_number = 165800-03-3

| ATC_prefix = J01

| ATC_suffix = XX08

| PubChem = 441401

| PubChemStructure=9999

| NIAID_ChemDB = 070944

| PDB_ligand = ZLD

|PubChemSubstance=10099

}}

data page

:{{para|data_page}} or exists, demo page = ???

{{testcase table

| drug_name = data page

| CAS_number_Ref = {{cascite|correct|??}}

| CAS_number = 165800-03-3

| data_page= some page

}}

CAS = none

:{{para|CAS_number|none}}

{{testcase table

| drug_name = regular cas

| CAS_number = 165800-03-3

| CAS_number_Ref = {{cascite|correct|??}}

}}

{{testcase table

| drug_name = cas none

| CAS_number = None

| CAS_number_Ref = {{cascite|correct|??}}

}}

{{testcase table

| drug_name = cas none

| CAS_number = None

| CAS_number2 = None

| CAS_number_Ref = {{cascite|correct|??}}

}}

{{testcase table

| drug_name = cas blank

| CAS_number =

| CAS_number_Ref = {{cascite|correct|??}}

}}

PubChem = none

:{{para|PubChem|none}}

{{testcase table

| drug_name = regular pubchem

| PubChem = 1234

}}

{{testcase table

| drug_name = pubchem none

| PubChem = None

}}

{{testcase table

| drug_name = pubchem2 none

| PubChem = None

| PubChem2 = none

}}

{{testcase table

| drug_name = pubchem blank

| PubChem =

}}

ChemSpider = none

:{{para|ChemSpiderID|none}} does cat, and show.

{{testcase table

| drug_name = deprecated chemspider =NA

| ChemSpiderID = Na

}}

{{testcase table

| drug_name = regular chemspider

| ChemSpiderID = 1234

}}

{{testcase table

| drug_name = rgular 2

| index_label=ix0

| index2_label=ix2

| ChemSpiderID = 789

| ChemSpiderID2 = 123

}}

{{testcase table

| drug_name = Chemspider none

| ChemSpiderID = None

}}

{{testcase table

| drug_name = 2 none

| index_label=ix0

| index2_label=ix2

| ChemSpiderID = None

| ChemSpiderID2 = 123

}}

{{testcase table

| drug_name = 2 none

| index_label=ix0

| index2_label=ix2

| ChemSpiderID = None

| ChemSpiderID2 = none

}}

{{testcase table

| drug_name = chemspider blank

| ChemSpiderID =

| index_label=ix0

| index2_label=ix2

}}

[http://www.example.com link title]

Jmol

1. By default, the Jmol external link is fed with the {{para|SMILES}} input. So {{para|Jmol}} does not need input.

2. When {{para|Jmol|none}}, the Jmol data row is suppressed (not shown).

3. When {{para|Jmol|<some SMILES string>}}, Jmol links will show that string in 3D, no matter what {{para|SMILES}} is. (SMILES output itself is unchanged).

{{testcase table

| drug_name = 1.Jmol by smiles (default)

| smiles = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3

}}

{{testcase table

| drug_name = 2.Jmol=none

| smiles = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3

| Jmol = none

}}

{{testcase table

| drug_name = 3.Jmol=DDT (overwrites SMILES)

| smiles = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3

| Jmol=Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl

}}

{{testcase table

| drug_name = 4.Jmol only

| Jmol=Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl

}}

=Jmol (secondary tests)=

{{testcase table

| drug_name = no input

| smiles =

}}

{{testcase table

| drug_name = Jmol=None

| smiles = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3

| Jmol = None

}}

{{testcase table

| drug_name = SMILES2 input

| smiles2 = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3

}}

Template:Infobox drug/testcases5#PDB ligand

Drugbank

UNII

PDB ligand

KEGG

Test 1

id's indexed &lt;blank>,2 with index 0, 2

index-2

index-2 only

Linalool

=Chembox=

=Linalool by drugbox=

Test 2

data page

CAS = none

PubChem = none

ChemSpider = none

Jmol

=Jmol (secondary tests)=

id's indexed <blank>,2 with index 0, 2