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Summary Geometry Related PDB entries

A93

Summary

Name:	4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate
Synonyms:	(E)-4-fluorophenyl 3-(4-hydroxy-3,5-dimethylstyryl)benzoate
Formula:	C23 H19 F O3
Formal charge:	0
Formula weight:	362.394 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate
OpenEye OEToolkits	1.5.0	(4-fluorophenyl) 3-[(E)-2-(4-hydroxy-3,5-dimethyl-phenyl)ethenyl]benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc3ccc(OC(=O)c1cccc(c1)\C=C\c2cc(c(O)c(c2)C)C)cc3
SMILES_CANONICAL	CACTVS	3.341	Cc1cc(/C=C/c2cccc(c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O
SMILES	CACTVS	3.341	Cc1cc(C=Cc2cccc(c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(cc(c1O)C)\C=C\c2cccc(c2)C(=O)Oc3ccc(cc3)F
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(cc(c1O)C)C=Cc2cccc(c2)C(=O)Oc3ccc(cc3)F
InChI	InChI	1.03	InChI=1S/C23H19FO3/c1-15-12-18(13-16(2)22(15)25)7-6-17-4-3-5-19(14-17)23(26)27-21-10-8-20(24)9-11-21/h3-14,25H,1-2H3/b7-6+
InChIKey	InChI	1.03	YDSMVVNYVJZDET-VOTSOKGWSA-N

223532

건을2024-08-07부터공개중

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