Chemical Components in the PDB

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3XS : Summary

Code

3XS

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C18 H15 N3 O3 S

Formal charge

0

Molecular weight

353.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c3c(/C=N/Nc1nc(cs1)c2cccc(OC)c2)cccc3
SMILES CACTVS 3.385 COc1cccc(c1)c2csc(NN=Cc3ccccc3C(O)=O)n2
SMILES OpenEye OEToolkits 1.7.6 COc1cccc(c1)c2csc(n2)NN=Cc3ccccc3C(=O)O
Canonical SMILES CACTVS 3.385 COc1cccc(c1)c2csc(N\N=C\c3ccccc3C(O)=O)n2
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cccc(c1)c2csc(n2)N/N=C/c3ccccc3C(=O)O

IUPAC InChI

InChI=1S/C18H15N3O3S/c1-24-14-7-4-6-12(9-14)16-11-25-18(20-16)21-19-10-13-5-2-3-8-15(13)17(22)23/h2-11H,1H3,(H,20,21)(H,22,23)/b19-10+

IUPAC InChI key

CRNTYYFZANKWHU-VXLYETTFSA-N
3XS

wwPDB Information

Atom count

40 (25 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