BioLiP

PDB

BioLiP

PDB CCD ID:

1UR

Number of entries in BioLiP:

Chemical formula:

C16 H10 O4

InChI:

InChI=1S/C16H10O4/c17-13-9-15(20-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)16(18)19/h1-9H,(H,18,19)

InChIKey:

GDILHIUGUNCNDU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C(=O)O
ACDLabs 12.01	O=C(O)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3
CACTVS 3.370	OC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2

Name:

4-(4-oxo-4H-chromen-2-yl)benzoic acid

ChEMBL:

CHEMBL165822

ZINC:

ZINC000005548966

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).