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

5C4

Summary

Name:	4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol
Formula:	C27 H23 N O2
Formal charge:	0
Formula weight:	393.477 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol
OpenEye OEToolkits	1.9.2	4-[1-(4-hydroxyphenyl)-2-(3-phenylazanylphenyl)prop-1-enyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1)/C(c2ccc(cc2)O)=C(/c3cc(ccc3)Nc4ccccc4)C
InChI	InChI	1.03	InChI=1S/C27H23NO2/c1-19(22-6-5-9-24(18-22)28-23-7-3-2-4-8-23)27(20-10-14-25(29)15-11-20)21-12-16-26(30)17-13-21/h2-18,28-30H,1H3
InChIKey	InChI	1.03	AXELJSDCRZDVCM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(c1cccc(Nc2ccccc2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4
SMILES	CACTVS	3.385	CC(c1cccc(Nc2ccccc2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4ccccc4
SMILES	OpenEye OEToolkits	1.9.2	CC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4ccccc4

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon