BioLiP

PDB

BioLiP

PDB CCD ID:

31R

Number of entries in BioLiP:

Chemical formula:

C18 H14 O5

InChI:

InChI=1S/C18H14O5/c19-15-10-16-14(8-12(15)6-7-17(20)21)13(9-18(22)23-16)11-4-2-1-3-5-11/h1-5,8-10,19H,6-7H2,(H,20,21)

InChIKey:

ANHFSWPHLAPWBN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCc1cc2c(OC(=O)C=C2c3ccccc3)cc1O
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)CCC(=O)O
ACDLabs 12.01	O=C(O)CCc2c(O)cc1OC(=O)C=C(c1c2)c3ccccc3

Name:

3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid

ZINC:

ZINC000032634049

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).