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Summary Geometry Related PDB entries

5ES

Summary

Name:	4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}ethene-1,1-diyl)diphenol
Formula:	C26 H20 F N O2
Formal charge:	0
Formula weight:	397.441 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}ethene-1,1-diyl)diphenol
OpenEye OEToolkits	1.9.2	4-[2-[3-[(4-fluorophenyl)amino]phenyl]-1-(4-hydroxyphenyl)ethenyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1)/C(c2ccc(O)cc2)=C/c3cc(ccc3)Nc4ccc(cc4)F
InChI	InChI	1.03	InChI=1S/C26H20FNO2/c27-21-8-10-22(11-9-21)28-23-3-1-2-18(16-23)17-26(19-4-12-24(29)13-5-19)20-6-14-25(30)15-7-20/h1-17,28-30H
InChIKey	InChI	1.03	PJUDSSOOWSZVCM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)C(=Cc2cccc(Nc3ccc(F)cc3)c2)c4ccc(O)cc4
SMILES	CACTVS	3.385	Oc1ccc(cc1)C(=Cc2cccc(Nc3ccc(F)cc3)c2)c4ccc(O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)Nc2ccc(cc2)F)C=C(c3ccc(cc3)O)c4ccc(cc4)O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)Nc2ccc(cc2)F)C=C(c3ccc(cc3)O)c4ccc(cc4)O

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