BioLiP

PDB

BioLiP

PDB CCD ID:

A1H6P

Number of entries in BioLiP:

Chemical formula:

C16 H22 N4 O2 S2

InChI:

InChI=1S/C16H22N4O2S2/c1-10(2)12-7-18-13(22-12)9-23-14-8-19-16(24-14)20-15(21)11-3-5-17-6-4-11/h7-8,10-11,17H,3-6,9H2,1-2H3,(H,19,20,21)

InChIKey:

MCLDWKVRXDHDEI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1oc(CSc2sc(NC(=O)C3CCNCC3)nc2)nc1
OpenEye OEToolkits 2.0.7	CC(C)c1cnc(o1)CSc2cnc(s2)NC(=O)C3CCNCC3

Name:

~{N}-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide

ChEMBL:

CHEMBL5724721

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).