BioLiP

PDB

BioLiP

PDB CCD ID:

A1L4V

Number of entries in BioLiP:

Chemical formula:

C18 H17 N3 O6 S

InChI:

InChI=1S/C18H17N3O6S/c1-18(2,17(25)26)20-15(23)13-14(22)11-5-3-4-6-12(11)21(16(13)24)27-7-10-8-28-9-19-10/h3-6,8-9,22H,7H2,1-2H3,(H,20,23)(H,25,26)

InChIKey:

ZSGOHVBQHOCPMG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(NC(=O)C1=C(O)c2ccccc2N(OCc3cscn3)C1=O)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)(C(=O)O)NC(=O)C1=C(c2ccccc2N(C1=O)OCc3cscn3)O

Name:

2-methyl-2-[[4-oxidanyl-2-oxidanylidene-1-(1,3-thiazol-4-ylmethoxy)quinolin-3-yl]carbonylamino]propanoic 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).