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BioLiP

PDB CCD ID: 56H
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 12.01C(Nc2ncc(SCc1oc(cn1)C(C)(C)C)s2)(C3CCNCC3)=O
CACTVS 3.385CC(C)(C)c1oc(CSc2sc(NC(=O)C3CCNCC3)nc2)nc1
OpenEye OEToolkits 1.9.2CC(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, Peter L 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).

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