BioLiP

PDB

BioLiP

PDB CCD ID:

08Z

Number of entries in BioLiP:

Chemical formula:

C16 H13 N5 O2 S

InChI:

InChI=1S/C16H13N5O2S/c17-14-13(12(22)10-2-1-7-19-8-10)24-16(21-14)20-11-5-3-9(4-6-11)15(18)23/h1-8H,17H2,(H2,18,23)(H,20,21)

InChIKey:

LWEUMOYBSFDLPX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N)c3ccc(Nc1nc(c(s1)C(=O)c2cccnc2)N)cc3
OpenEye OEToolkits 1.7.0	c1cc(cnc1)C(=O)c2c(nc(s2)Nc3ccc(cc3)C(=O)N)N
CACTVS 3.370	NC(=O)c1ccc(Nc2sc(c(N)n2)C(=O)c3cccnc3)cc1

Name:

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

ChEMBL:

CHEMBL2377865

ZINC:

ZINC000095920775

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).