BioLiP

PDB

BioLiP

PDB CCD ID:

968

Number of entries in BioLiP:

Chemical formula:

C19 H13 N O6

InChI:

InChI=1S/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)

InChIKey:

IGOULVZYQKJJKC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)c1ccccc1N(c2c3c(ccc2)ccc(O)c3)C(=O)C(=O)O
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)C(=O)O)N(c2cccc3c2cc(cc3)O)C(=O)C(=O)O
CACTVS 3.341	Oc1ccc2cccc(N(C(=O)C(O)=O)c3ccccc3C(O)=O)c2c1

Name:

2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID;
COMPOUND 8B

ChEMBL:

CHEMBL305785

DrugBank:

DB07295

ZINC:

ZINC000002047504

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).