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Summary Geometry Related PDB entries

A1ECR

Summary

Name:	Grapiprant
Synonyms:	1-[2-[4-(2-ethyl-4,6-dimethyl-imidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonyl-urea methylbenzenesulfonamide
Formula:	C26 H29 N5 O3 S
Formal charge:	0
Formula weight:	491.605 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[2-[4-(2-ethyl-4,6-dimethyl-imidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonyl-urea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32)
InChIKey	InChI	1.06	HZVLFTCYCLXTGV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1nc2c(C)nc(C)cc2n1c3ccc(CCNC(=O)N[S](=O)(=O)c4ccc(C)cc4)cc3
SMILES	CACTVS	3.385	CCc1nc2c(C)nc(C)cc2n1c3ccc(CCNC(=O)N[S](=O)(=O)c4ccc(C)cc4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1nc2c(nc(cc2n1c3ccc(cc3)CCNC(=O)NS(=O)(=O)c4ccc(cc4)C)C)C
SMILES	OpenEye OEToolkits	2.0.7	CCc1nc2c(nc(cc2n1c3ccc(cc3)CCNC(=O)NS(=O)(=O)c4ccc(cc4)C)C)C

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