English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

9N1

Summary

Name:	(2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]acetamide
Formula:	C29 H37 N3 O3
Formal charge:	0
Formula weight:	475.622 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]acetamide
OpenEye OEToolkits	2.0.6	(2~{S})-~{N},2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c5c(n(C(C(=O)NC1CCCCC1)C2CCCCC2)c3c4ccc(OC)cc4OC)cccc5
InChI	InChI	1.03	InChI=1S/C29H37N3O3/c1-34-22-17-18-23(26(19-22)35-2)28-31-24-15-9-10-16-25(24)32(28)27(20-11-5-3-6-12-20)29(33)30-21-13-7-4-8-14-21/h9-10,15-21,27H,3-8,11-14H2,1-2H3,(H,30,33)/t27-/m0/s1
InChIKey	InChI	1.03	VLEYYMSDWNFSEN-MHZLTWQESA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(c(OC)c1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
SMILES	CACTVS	3.385	COc1ccc(c(OC)c1)c2nc3ccccc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc(c(c1)OC)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(c(c1)OC)c2nc3ccccc3n2C(C4CCCCC4)C(=O)NC5CCCCC5

225158

PDB entries from 2024-09-18

PDB statistics

PDBj update info

Contact PDBj

numon