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

M0T

Summary

Name:	1-(3,4-dichlorobenzyl)-2-methyl-N-[(1R)-1-phenylpropyl]-1H-benzimidazole-5-carboxamide
Formula:	C25 H23 Cl2 N3 O
Formal charge:	0
Formula weight:	452.376 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(3,4-dichlorobenzyl)-2-methyl-N-[(1R)-1-phenylpropyl]-1H-benzimidazole-5-carboxamide
OpenEye OEToolkits	1.7.0	1-[(3,4-dichlorophenyl)methyl]-2-methyl-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Cl)Cn2c3ccc(cc3nc2C)C(=O)NC(c4ccccc4)CC
SMILES_CANONICAL	CACTVS	3.370	CC[C@@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(Cl)c3)c(C)nc2c1)c4ccccc4
SMILES	CACTVS	3.370	CC[CH](NC(=O)c1ccc2n(Cc3ccc(Cl)c(Cl)c3)c(C)nc2c1)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC[C@H](c1ccccc1)NC(=O)c2ccc3c(c2)nc(n3Cc4ccc(c(c4)Cl)Cl)C
SMILES	OpenEye OEToolkits	1.7.0	CCC(c1ccccc1)NC(=O)c2ccc3c(c2)nc(n3Cc4ccc(c(c4)Cl)Cl)C
InChI	InChI	1.03	InChI=1S/C25H23Cl2N3O/c1-3-22(18-7-5-4-6-8-18)29-25(31)19-10-12-24-23(14-19)28-16(2)30(24)15-17-9-11-20(26)21(27)13-17/h4-14,22H,3,15H2,1-2H3,(H,29,31)/t22-/m1/s1
InChIKey	InChI	1.03	LDYDIGPGIRJQAU-JOCHJYFZSA-N

227344

PDB entries from 2024-11-13

PDB statistics

PDBj update info

Contact PDBj

numon