Chemical Components in the PDB

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KWD : Summary

Code

KWD

One-letter code

X

Molecule name

2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide

Formula

C12 H7 Cl2 N3 O S

Formal charge

0

Molecular weight

312.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1ccc(cc1Cl)c2csc(NC(=O)CC#N)n2
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1c2csc(n2)NC(=O)CC#N)Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(cc1Cl)c2csc(NC(=O)CC#N)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1c2csc(n2)NC(=O)CC#N)Cl)Cl

IUPAC InChI

InChI=1S/C12H7Cl2N3OS/c13-8-2-1-7(5-9(8)14)10-6-19-12(16-10)17-11(18)3-4-15/h1-2,5-6H,3H2,(H,16,17,18)

IUPAC InChI key

UVZNRMKUEHJMJX-UHFFFAOYSA-N
KWD

wwPDB Information

Atom count

26 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-18

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned