BioLiP

PDB

BioLiP

PDB CCD ID:

BQF

Number of entries in BioLiP:

Chemical formula:

C20 H15 N O5

InChI:

InChI=1S/C20H15NO5/c22-18(12-5-7-13(8-6-12)19(23)24)21-10-9-14-15-3-1-2-4-17(15)26-20(25)16(14)11-21/h1-8H,9-11H2,(H,23,24)

InChIKey:

OXUKTNZACAKVRG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(cc1)C(=O)N2CCC3=C(C2)C(=O)Oc4ccccc34
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)C3=C(CN(CC3)C(=O)c4ccc(cc4)C(=O)O)C(=O)O2
ACDLabs 12.01	C(O)(c1ccc(cc1)C(=O)N4CC3=C(c2c(cccc2)OC3=O)CC4)=O

Name:

4-(5-oxo-1,5-dihydro-2H-[1]benzopyrano[3,4-c]pyridine-3(4H)-carbonyl)benzoic acid

ChEMBL:

CHEMBL4474283

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).