BioLiP

PDB

BioLiP

PDB CCD ID:

AD6

Number of entries in BioLiP:

Chemical formula:

C11 H10 Br N3 O S

InChI:

InChI=1S/C11H10BrN3OS/c1-13-10(16)7-2-4-8(5-3-7)15-11-14-6-9(12)17-11/h2-6H,1H3,(H,13,16)(H,14,15)

InChIKey:

IMMYNZJEOGNQTM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CNC(=O)c1ccc(cc1)Nc2ncc(s2)Br
CACTVS 3.341	CNC(=O)c1ccc(Nc2sc(Br)cn2)cc1
ACDLabs 10.04	O=C(NC)c2ccc(Nc1ncc(Br)s1)cc2

Name:

4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzamide

ZINC:

ZINC000016052606

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).