BioLiP

PDB

BioLiP

PDB CCD ID:

A93

Number of entries in BioLiP:

Chemical formula:

C23 H19 F O3

InChI:

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:

YDSMVVNYVJZDET-VOTSOKGWSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1cc(/C=C/c2cccc(c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O
OpenEye OEToolkits 1.5.0	Cc1cc(cc(c1O)C)\C=C\c2cccc(c2)C(=O)Oc3ccc(cc3)F
OpenEye OEToolkits 1.5.0	Cc1cc(cc(c1O)C)C=Cc2cccc(c2)C(=O)Oc3ccc(cc3)F
CACTVS 3.341	Cc1cc(C=Cc2cccc(c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O
ACDLabs 10.04	Fc3ccc(OC(=O)c1cccc(c1)\C=C\c2cc(c(O)c(c2)C)C)cc3

Name:

4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate;
(E)-4-fluorophenyl 3-(4-hydroxy-3,5-dimethylstyryl)benzoate

ChEMBL:

CHEMBL1213031

ZINC:

ZINC000058564064

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).