Chemical Components in the PDB

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AJG : Summary

Code

AJG

One-letter code

X

Molecule name

N-(6-CYANO-3H-1,3-BENZOTHIAZOL-2-YLIDENE)ETHANAMIDE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 N-(6-cyano-3H-1,3-benzothiazol-2-ylidene)ethanamide

Formula

C10 H7 N3 O S

Formal charge

0

Molecular weight

217.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)N=C1Nc2ccc(cc2S1)C#N
SMILES OpenEye OEToolkits 1.7.6 CC(=O)N=C1Nc2ccc(cc2S1)C#N
Canonical SMILES CACTVS 3.385 CC(=O)N=C1Nc2ccc(cc2S1)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)N=C1Nc2ccc(cc2S1)C#N

IUPAC InChI

InChI=1S/C10H7N3OS/c1-6(14)12-10-13-8-3-2-7(5-11)4-9(8)15-10/h2-4H,1H3,(H,12,13,14)

IUPAC InChI key

JGSLDMQYARUFDJ-UHFFFAOYSA-N
AJG

wwPDB Information

Atom count

22 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-15

Last modified at

2016-06-24

Status

Released

Obsoleted

Not Assigned