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Summary Geometry Related PDB entries

A1CTK

Summary

Name:	2-(4-{[(3S)-3-(4-cyanopiperidin-1-yl)pyrrolidin-1-yl]methyl}-2-methyl-1H-1,3-benzimidazol-1-yl)-N-(2,4,6-trichlorophenyl)acetamide
Formula:	C27 H29 Cl3 N6 O
Formal charge:	0
Formula weight:	559.918 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-(4-{[(3S)-3-(4-cyanopiperidin-1-yl)pyrrolidin-1-yl]methyl}-2-methyl-1H-1,3-benzimidazol-1-yl)-N-(2,4,6-trichlorophenyl)acetamide
OpenEye OEToolkits	3.1.0.0	2-[4-[[(3~{S})-3-(4-cyanopiperidin-1-yl)pyrrolidin-1-yl]methyl]-2-methyl-benzimidazol-1-yl]-~{N}-[2,4,6-tris(chloranyl)phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cc(Cl)cc(Cl)c1NC(=O)Cn1c2cccc(CN3CC(CC3)N3CCC(CC3)C#N)c2nc1C
InChI	InChI	1.06	InChI=1S/C27H29Cl3N6O/c1-17-32-26-19(14-34-8-7-21(15-34)35-9-5-18(13-31)6-10-35)3-2-4-24(26)36(17)16-25(37)33-27-22(29)11-20(28)12-23(27)30/h2-4,11-12,18,21H,5-10,14-16H2,1H3,(H,33,37)/t21-/m0/s1
InChIKey	InChI	1.06	ATPHIBZQRPBNHJ-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc2c(CN3CC[C@@H](C3)N4CCC(CC4)C#N)cccc2n1CC(=O)Nc5c(Cl)cc(Cl)cc5Cl
SMILES	CACTVS	3.385	Cc1nc2c(CN3CC[CH](C3)N4CCC(CC4)C#N)cccc2n1CC(=O)Nc5c(Cl)cc(Cl)cc5Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1nc2c(cccc2n1CC(=O)Nc3c(cc(cc3Cl)Cl)Cl)CN4CC[C@@H](C4)N5CCC(CC5)C#N
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1nc2c(cccc2n1CC(=O)Nc3c(cc(cc3Cl)Cl)Cl)CN4CCC(C4)N5CCC(CC5)C#N

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PDB entries from 2026-04-08

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