BioLiP

PDB

BioLiP

PDB CCD ID:

07Z

Number of entries in BioLiP:

Chemical formula:

C16 H12 N4 O3 S

InChI:

InChI=1S/C16H12N4O3S/c17-14-13(12(21)10-2-1-7-18-8-10)24-16(20-14)19-11-5-3-9(4-6-11)15(22)23/h1-8H,17H2,(H,19,20)(H,22,23)

InChIKey:

GCUAWHJDWUEGRV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c3ccc(Nc1nc(c(s1)C(=O)c2cccnc2)N)cc3
CACTVS 3.370	Nc1nc(Nc2ccc(cc2)C(O)=O)sc1C(=O)c3cccnc3
OpenEye OEToolkits 1.7.0	c1cc(cnc1)C(=O)c2c(nc(s2)Nc3ccc(cc3)C(=O)O)N

Name:

4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzoic acid

ChEMBL:

CHEMBL2377828

ZINC:

ZINC000095920776

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).