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Summary Geometry Related PDB entries

5DG

Summary

Name:	4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}prop-1-ene-1,1-diyl)diphenol
Formula:	C27 H22 F N O2
Formal charge:	0
Formula weight:	411.467 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C\C(=C(/c1ccc(O)cc1)c2ccc(cc2)O)c3cccc(c3)Nc4ccc(F)cc4
InChI	InChI	1.03	InChI=1S/C27H22FNO2/c1-18(21-3-2-4-24(17-21)29-23-11-9-22(28)10-12-23)27(19-5-13-25(30)14-6-19)20-7-15-26(31)16-8-20/h2-17,29-31H,1H3
InChIKey	InChI	1.03	VYLVDNORDIJWQC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(c1cccc(Nc2ccc(F)cc2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4
SMILES	CACTVS	3.385	CC(c1cccc(Nc2ccc(F)cc2)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)Nc4ccc(cc4)F
SMILES	OpenEye OEToolkits	1.9.2	CC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4ccc(cc4)F

224931

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