Chemical Components in the PDB

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3X2 : Summary

Code

3X2

One-letter code

X

Molecule name

2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
OpenEye OEToolkits 1.7.6 2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid

Formula

C17 H12 Cl N3 O2 S

Formal charge

0

Molecular weight

357.814 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c3c(/C=N/Nc1nc(cs1)c2ccccc2Cl)cccc3
SMILES CACTVS 3.385 OC(=O)c1ccccc1C=NNc2scc(n2)c3ccccc3Cl
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C=NNc2nc(cs2)c3ccccc3Cl)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccccc1/C=N/Nc2scc(n2)c3ccccc3Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)/C=N/Nc2nc(cs2)c3ccccc3Cl)C(=O)O

IUPAC InChI

InChI=1S/C17H12ClN3O2S/c18-14-8-4-3-7-13(14)15-10-24-17(20-15)21-19-9-11-5-1-2-6-12(11)16(22)23/h1-10H,(H,20,21)(H,22,23)/b19-9+

IUPAC InChI key

DDEIFUOYHWEWSS-DJKKODMXSA-N
3X2

wwPDB Information

Atom count

36 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-01

Last modified at

2014-07-18

Status

Released

Obsoleted

Not Assigned