Chemical Components in the PDB

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GVC : Summary

Code

GVC

One-letter code

X

Molecule name

1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(3,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid
OpenEye OEToolkits 1.5.0 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid

Formula

C10 H7 Cl2 N3 O2

Formal charge

0

Molecular weight

272.087 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2cc(Cl)cc(n1nc(nc1C)C(=O)O)c2
SMILES CACTVS 3.341 Cc1nc(nn1c2cc(Cl)cc(Cl)c2)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 Cc1nc(nn1c2cc(cc(c2)Cl)Cl)C(=O)O
Canonical SMILES CACTVS 3.341 Cc1nc(nn1c2cc(Cl)cc(Cl)c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1nc(nn1c2cc(cc(c2)Cl)Cl)C(=O)O

IUPAC InChI

InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H,16,17)

IUPAC InChI key

CZTNDZALWLHXBA-UHFFFAOYSA-N
GVC

wwPDB Information

Atom count

24 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-03-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned