BioLiP

PDB

BioLiP

PDB CCD ID:

I2L

Number of entries in BioLiP:

Chemical formula:

C21 H17 F3 O5

InChI:

InChI=1S/C21H17F3O5/c1-11-15-6-7-17(12(2)19(15)29-20(27)16(11)9-18(25)26)28-10-13-4-3-5-14(8-13)21(22,23)24/h3-8H,9-10H2,1-2H3,(H,25,26)

InChIKey:

NSSHMSRIOYOKOP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(ccc2c1OC(=O)C(=C2C)CC(=O)O)OCc3cccc(c3)C(F)(F)F
CACTVS 3.385	CC1=C(CC(O)=O)C(=O)Oc2c(C)c(OCc3cccc(c3)C(F)(F)F)ccc12

Name:

2-[4,8-dimethyl-2-oxidanylidene-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]ethanoic acid

ChEMBL:

CHEMBL4436134

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).