BioLiP

PDB

BioLiP

PDB CCD ID:

QNM

Number of entries in BioLiP:

Chemical formula:

C13 H12 N2 O5

InChI:

InChI=1S/C13H12N2O5/c1-15-8-5-3-2-4-7(8)11(18)10(13(15)20)12(19)14-6-9(16)17/h2-5,20H,6H2,1H3,(H,14,19)(H,16,17)

InChIKey:

CRTHWBYRFGFTNO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)CNC(=O)C=2C(=O)c1c(cccc1)N(C=2O)C
OpenEye OEToolkits 1.7.6	CN1c2ccccc2C(=O)C(=C1O)C(=O)NCC(=O)O
CACTVS 3.370	CN1C(=C(C(=O)NCC(O)=O)C(=O)c2ccccc12)O

Name:

2-[(1-methyl-2-oxidanyl-4-oxidanylidene-quinolin-3-yl)carbonylamino]ethanoic acid

ZINC:

ZINC000034875820

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).