Chemical Components in the PDB

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G87 : Summary

Code

G87

One-letter code

X

Molecule name

Metosulam

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
OpenEye OEToolkits 2.0.6 ~{N}-[2,6-bis(chloranyl)-3-methyl-phenyl]-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

Formula

C14 H13 Cl2 N5 O4 S

Formal charge

0

Molecular weight

418.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(nc1n(c(cc(OC)n1)OC)n2)S(Nc3c(c(C)ccc3Cl)Cl)(=O)=O
SMILES CACTVS 3.385 COc1cc(OC)n2nc(nc2n1)[S](=O)(=O)Nc3c(Cl)ccc(C)c3Cl
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(c(c1Cl)NS(=O)(=O)c2nc3nc(cc(n3n2)OC)OC)Cl
Canonical SMILES CACTVS 3.385 COc1cc(OC)n2nc(nc2n1)[S](=O)(=O)Nc3c(Cl)ccc(C)c3Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(c(c1Cl)NS(=O)(=O)c2nc3nc(cc(n3n2)OC)OC)Cl

IUPAC InChI

InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3

IUPAC InChI key

VGHPMIFEKOFHHQ-UHFFFAOYSA-N
G87

wwPDB Information

Atom count

39 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-14

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned