BioLiP

PDB

BioLiP

PDB CCD ID:

90B

Number of entries in BioLiP:

Chemical formula:

C23 H23 Br Cl N5 O2 S

InChI:

InChI=1S/C23H23BrClN5O2S/c1-13-3-2-4-18(25)20(13)30-22(32)19-12-27-23(33-19)29-17-10-14(9-15(24)11-17)21(31)28-16-5-7-26-8-6-16/h2-4,9-12,16,26H,5-8H2,1H3,(H,27,29)(H,28,31)(H,30,32)

InChIKey:

QPHLKSOMHMCVPZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)Br)C(=O)NC4CCNCC4)Cl
CACTVS 3.385	Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(Br)cc(c3)C(=O)NC4CCNCC4)nc2

Name:

2-[[3-bromanyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide

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).