BioLiP

PDB

BioLiP

PDB CCD ID:

56H

Number of entries in BioLiP:

Chemical formula:

C17 H24 N4 O2 S2

InChI:

InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)

InChIKey:

OUSFTKFNBAZUKL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(Nc2ncc(SCc1oc(cn1)C(C)(C)C)s2)(C3CCNCC3)=O
CACTVS 3.385	CC(C)(C)c1oc(CSc2sc(NC(=O)C3CCNCC3)nc2)nc1
OpenEye OEToolkits 1.9.2	CC(C)(C)c1cnc(o1)CSc2cnc(s2)NC(=O)C3CCNCC3

Name:

N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide

ChEMBL:

CHEMBL296468

DrugBank:

DB05969

ZINC:

ZINC000003816409

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).