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Summary Geometry Related PDB entries

A9T

Summary

Name:	2-(4-{[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]METHOXY}PHENYL)-1H-BENZIMIDAZOLE-5-CARBOXAMIDE
Formula:	C27 H27 Cl N4 O2
Formal charge:	0
Formula weight:	474.982 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-{[1-(4-chlorobenzyl)piperidin-4-yl]methoxy}phenyl)-1H-benzimidazole-5-carboxamide
OpenEye OEToolkits	1.9.2	2-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-1H-benzimidazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)c1cc2nc(nc2cc1)c5ccc(OCC4CCN(Cc3ccc(Cl)cc3)CC4)cc5
InChI	InChI	1.03	InChI=1S/C27H27ClN4O2/c28-22-6-1-18(2-7-22)16-32-13-11-19(12-14-32)17-34-23-8-3-20(4-9-23)27-30-24-10-5-21(26(29)33)15-25(24)31-27/h1-10,15,19H,11-14,16-17H2,(H2,29,33)(H,30,31)
InChIKey	InChI	1.03	LKKIDFQBVDANKO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1ccc2[nH]c(nc2c1)c3ccc(OCC4CCN(CC4)Cc5ccc(Cl)cc5)cc3
SMILES	CACTVS	3.385	NC(=O)c1ccc2[nH]c(nc2c1)c3ccc(OCC4CCN(CC4)Cc5ccc(Cl)cc5)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1CN2CCC(CC2)COc3ccc(cc3)c4[nH]c5ccc(cc5n4)C(=O)N)Cl
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CN2CCC(CC2)COc3ccc(cc3)c4[nH]c5ccc(cc5n4)C(=O)N)Cl

222415

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