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Summary Geometry Related PDB entries

A1IMI

Summary

Name:	5-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(4-ethanoylpiperazin-1-ium-1-yl)ethyl]benzimidazol-2-yl]ethyl]-2-methyl-benzenecarbonitrile
Formula:	C30 H35 N6 O2
Formal charge:	1
Formula weight:	511.638 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(4-ethanoylpiperazin-1-ium-1-yl)ethyl]benzimidazol-2-yl]ethyl]-2-methyl-benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H34N6O2/c1-20-5-6-24(17-26(20)19-31)7-10-29-32-27-18-25(30-21(2)33-38-22(30)3)8-9-28(27)36(29)16-13-34-11-14-35(15-12-34)23(4)37/h5-6,8-9,17-18H,7,10-16H2,1-4H3/p+1
InChIKey	InChI	1.06	MBOHTEXMGONSHT-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CC[NH+](CC1)CCn2c(CCc3ccc(C)c(c3)C#N)nc4cc(ccc24)c5c(C)onc5C
SMILES	CACTVS	3.385	CC(=O)N1CC[NH+](CC1)CCn2c(CCc3ccc(C)c(c3)C#N)nc4cc(ccc24)c5c(C)onc5C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C#N)CCc2nc3cc(ccc3n2CC[NH+]4CCN(CC4)C(=O)C)c5c(noc5C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C#N)CCc2nc3cc(ccc3n2CC[NH+]4CCN(CC4)C(=O)C)c5c(noc5C)C

250835

PDB entries from 2026-03-18

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