BioLiP

PDB

BioLiP

PDB CCD ID:

304

Number of entries in BioLiP:

Chemical formula:

C17 H22 N4 O2 S

InChI:

InChI=1S/C17H22N4O2S/c1-5-11(3)20-17-19-9-14(24-17)16(23)21-13-8-12(15(22)18-4)7-6-10(13)2/h6-9,11H,5H2,1-4H3,(H,18,22)(H,19,20)(H,21,23)/t11-/m1/s1

InChIKey:

OYOUIHFZUAKCEF-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC[C@@H](C)Nc1ncc(s1)C(=O)Nc2cc(ccc2C)C(=O)NC
CACTVS 3.341	CC[CH](C)Nc1sc(cn1)C(=O)Nc2cc(ccc2C)C(=O)NC
OpenEye OEToolkits 1.5.0	CCC(C)Nc1ncc(s1)C(=O)Nc2cc(ccc2C)C(=O)NC
CACTVS 3.341	CC[C@@H](C)Nc1sc(cn1)C(=O)Nc2cc(ccc2C)C(=O)NC
ACDLabs 10.04	O=C(NC)c1cc(c(cc1)C)NC(=O)c2sc(nc2)NC(CC)C

Name:

N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide

ChEMBL:

CHEMBL258202

DrugBank:

DB06991

ZINC:

ZINC000024967201

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).