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Summary Geometry Related PDB entries

5C9

Summary

Name:	4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol
Formula:	C29 H27 N O2
Formal charge:	0
Formula weight:	421.53 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC\C(=C(/c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C
InChI	InChI	1.03	InChI=1S/C29H27NO2/c1-3-28(23-7-5-9-25(19-23)30-24-8-4-6-20(2)18-24)29(21-10-14-26(31)15-11-21)22-12-16-27(32)17-13-22/h4-19,30-32H,3H2,1-2H3
InChIKey	InChI	1.03	RKDXQYHEHNCBQZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(c1cccc(Nc2cccc(C)c2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4
SMILES	CACTVS	3.385	CCC(c1cccc(Nc2cccc(C)c2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C
SMILES	OpenEye OEToolkits	1.9.2	CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C

223532

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