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

E96

Summary

Name:	4-{[4-HYDROXY-PHENYL]-1H-BENZIMIDAZOLE-5-YL}-BENZIMIDAZOLE-2-YL-[4-HYDROXY-BENZENE]
Formula:	C26 H18 N4 O2
Formal charge:	0
Formula weight:	418.447 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4,4'-(3H,3'H-5,5'-bibenzimidazole-2,2'-diyl)diphenol
OpenEye OEToolkits	1.5.0	4-[6-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc1ccc(cc1)c6nc5ccc(c4cc2c(nc(n2)c3ccc(O)cc3)cc4)cc5n6
SMILES_CANONICAL	CACTVS	3.341	Oc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4ccc5nc([nH]c5c4)c6ccc(O)cc6
SMILES	CACTVS	3.341	Oc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4ccc5nc([nH]c5c4)c6ccc(O)cc6
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2[nH]c3cc(ccc3n2)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)O)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2[nH]c3cc(ccc3n2)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)O)O
InChI	InChI	1.03	InChI=1S/C26H18N4O2/c31-19-7-1-15(2-8-19)25-27-21-11-5-17(13-23(21)29-25)18-6-12-22-24(14-18)30-26(28-22)16-3-9-20(32)10-4-16/h1-14,31-32H,(H,27,29)(H,28,30)
InChIKey	InChI	1.03	LUIYJLIHLJLIPT-UHFFFAOYSA-N

223532

数据于2024-08-07公开中

PDB statistics

PDBj update info

Contact PDBj

numon