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CP9 : Summary

Code

CP9

One-letter code

X

Molecule name

3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BENZOTHIAZOL-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)benzyl]-1,3-benzothiazol-2(3H)-one
OpenEye OEToolkits 1.5.0 3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-one

Formula

C21 H16 N4 O S

Formal charge

0

Molecular weight

372.443 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2Sc1ccccc1N2Cc5ccc(n3c4ccncc4nc3C)cc5
SMILES CACTVS 3.341 Cc1nc2cnccc2n1c3ccc(CN4C(=O)Sc5ccccc45)cc3
SMILES OpenEye OEToolkits 1.5.0 Cc1nc2cnccc2n1c3ccc(cc3)CN4c5ccccc5SC4=O
Canonical SMILES CACTVS 3.341 Cc1nc2cnccc2n1c3ccc(CN4C(=O)Sc5ccccc45)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1nc2cnccc2n1c3ccc(cc3)CN4c5ccccc5SC4=O

IUPAC InChI

InChI=1S/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3

IUPAC InChI key

WUOLYUKMMRCXGH-UHFFFAOYSA-N
CP9

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-06-29

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned