BioLiP

PDB

BioLiP

PDB CCD ID:

7A4

Number of entries in BioLiP:

Chemical formula:

C22 H21 F O2

InChI:

InChI=1S/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10-

InChIKey:

QCXBVGNDRYQVJO-GRSHGNNSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)C(C)C)F)CC(=O)O
OpenEye OEToolkits 2.0.6	CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)C(C)C)F)CC(=O)O
CACTVS 3.385	CC(C)c1ccc(cc1)C=C2C(=C(CC(O)=O)c3cc(F)ccc23)C
CACTVS 3.385	CC(C)c1ccc(cc1)\C=C2\C(=C(CC(O)=O)c3cc(F)ccc23)C
ACDLabs 12.01	c3(ccc(/C=C2/C(C)=C(CC(O)=O)c1cc(ccc12)F)cc3)C(C)C

Name:

[(1Z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methylidene}-1H-inden-3-yl]acetic acid

ChEMBL:

CHEMBL2337793

ZINC:

ZINC000064633831

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).