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Summary Geometry Related PDB entries

CP9

Summary

Name:	3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BENZOTHIAZOL-2-ONE
Synonyms:	CP-94,707
Formula:	C21 H16 N4 O S
Formal charge:	0
Formula weight:	372.443 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2Sc1ccccc1N2Cc5ccc(n3c4ccncc4nc3C)cc5
SMILES_CANONICAL	CACTVS	3.341	Cc1nc2cnccc2n1c3ccc(CN4C(=O)Sc5ccccc45)cc3
SMILES	CACTVS	3.341	Cc1nc2cnccc2n1c3ccc(CN4C(=O)Sc5ccccc45)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1nc2cnccc2n1c3ccc(cc3)CN4c5ccccc5SC4=O
SMILES	OpenEye OEToolkits	1.5.0	Cc1nc2cnccc2n1c3ccc(cc3)CN4c5ccccc5SC4=O
InChI	InChI	1.03	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
InChIKey	InChI	1.03	WUOLYUKMMRCXGH-UHFFFAOYSA-N

218853

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