BioLiP

PDB

BioLiP

PDB CCD ID:

5QR

Number of entries in BioLiP:

Chemical formula:

C14 H12 N2 O4

InChI:

InChI=1S/C14H12N2O4/c1-16-8-10(5-6-12(16)17)13(18)15-11-4-2-3-9(7-11)14(19)20/h2-8H,1H3,(H,15,18)(H,19,20)

InChIKey:

BLNCOMMFECMGRC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C=C(C=CC1=O)C(=O)Nc2cccc(c2)C(O)=O
OpenEye OEToolkits 2.0.4	CN1C=C(C=CC1=O)C(=O)Nc2cccc(c2)C(=O)O

Name:

3-[(1-methyl-6-oxidanylidene-pyridin-3-yl)carbonylamino]benzoic acid

ChEMBL:

CHEMBL4218324

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).