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Summary Geometry Related PDB entries

HBM

Summary

Name:	2-(2,4-DICHLORO-PHENYL)-7-HYDROXY-1H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID [2-(4-METHANESULFONYLAMINO-PHENYL)-ETHYL]-AMIDE
Synonyms:	2-(2,4-DICHLOROPHENYL)-4-HYDROXY-N-(2-{4-[(METHYLSULFONYL)AMINO]PHENYL}ETHYL)-1H-BENZIMIDAZOLE-7-CARBOXAMIDE
Formula:	C23 H20 Cl2 N4 O4 S
Formal charge:	0
Formula weight:	519.4 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-(2,4-dichlorophenyl)-4-hydroxy-N-(2-{4-[(methylsulfonyl)amino]phenyl}ethyl)-1H-benzimidazole-7-carboxamide
OpenEye OEToolkits	1.5.0	2-(2,4-dichlorophenyl)-7-hydroxy-N-[2-[4-(methylsulfonylamino)phenyl]ethyl]-3H-benzimidazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(Nc1ccc(cc1)CCNC(=O)c2ccc(O)c3nc(nc23)c4ccc(Cl)cc4Cl)C
SMILES_CANONICAL	CACTVS	3.341	C[S](=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc([nH]c23)c4ccc(Cl)cc4Cl)cc1
SMILES	CACTVS	3.341	C[S](=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc([nH]c23)c4ccc(Cl)cc4Cl)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CS(=O)(=O)Nc1ccc(cc1)CCNC(=O)c2ccc(c3c2[nH]c(n3)c4ccc(cc4Cl)Cl)O
SMILES	OpenEye OEToolkits	1.5.0	CS(=O)(=O)Nc1ccc(cc1)CCNC(=O)c2ccc(c3c2[nH]c(n3)c4ccc(cc4Cl)Cl)O
InChI	InChI	1.03	InChI=1S/C23H20Cl2N4O4S/c1-34(32,33)29-15-5-2-13(3-6-15)10-11-26-23(31)17-8-9-19(30)21-20(17)27-22(28-21)16-7-4-14(24)12-18(16)25/h2-9,12,29-30H,10-11H2,1H3,(H,26,31)(H,27,28)
InChIKey	InChI	1.03	BFHQTAMNYUCFBP-UHFFFAOYSA-N

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PDB entries from 2024-07-10

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