BioLiP

PDB

BioLiP

PDB CCD ID:

E0U

Number of entries in BioLiP:

Chemical formula:

C19 H17 N3 O4

InChI:

InChI=1S/C19H17N3O4/c1-20-15-7-3-5-12-10-14(19(26)22-17(12)15)18(25)21-13-6-2-4-11(8-13)9-16(23)24/h2-8,10,20H,9H2,1H3,(H,21,25)(H,22,26)(H,23,24)

InChIKey:

VHWOBNPFSRUEHM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1cccc2C=C(C(=O)Nc3cccc(CC(O)=O)c3)C(=O)Nc12
OpenEye OEToolkits 2.0.7	CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cccc(c3)CC(=O)O

Name:

2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]phenyl]ethanoic acid;
(3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}phenyl)acetic acid

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).