BioLiP

PDB

BioLiP

PDB CCD ID:

85Z

Number of entries in BioLiP:

Chemical formula:

C26 H19 F O5

InChI:

InChI=1S/C26H19FO5/c1-15-12-18(27)7-9-20(15)25-22(21-10-8-19(28)14-23(21)32-26(25)31)13-17-4-2-16(3-5-17)6-11-24(29)30/h2-12,14,28H,13H2,1H3,(H,29,30)/b11-6+

InChIKey:

OESYVSZPQCBFQS-IZZDOVSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(F)ccc1C2=C(Cc3ccc(\C=C\C(O)=O)cc3)c4ccc(O)cc4OC2=O
OpenEye OEToolkits 1.7.6	Cc1cc(ccc1C2=C(c3ccc(cc3OC2=O)O)Cc4ccc(cc4)C=CC(=O)O)F
OpenEye OEToolkits 1.7.6	Cc1cc(ccc1C2=C(c3ccc(cc3OC2=O)O)Cc4ccc(cc4)/C=C/C(=O)O)F
CACTVS 3.385	Cc1cc(F)ccc1C2=C(Cc3ccc(C=CC(O)=O)cc3)c4ccc(O)cc4OC2=O

Name:

(E)-3-[4-[[3-(4-fluoranyl-2-methyl-phenyl)-7-oxidanyl-2-oxidanylidene-chromen-4-yl]methyl]phenyl]prop-2-enoic acid

ChEMBL:

CHEMBL3427397

ZINC:

ZINC000231375201

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).