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- ChemComp-56H: N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 56H
NameName: N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide

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Chemical information

Composition
Formula: C17H24N4O2S2 / Number of atoms: 49 / Formula weight: 380.528 / Formal charge: 0
Others

5d1j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 56H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5D1J
History
Create componentAug 4, 2015
Initial releaseAug 12, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03OUSFTKFNBAZUKL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide
OpenEye OEToolkits 1.9.2N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5d1j:
CRYSTAL STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2-WT) COMPLEX WITH N-[5-[[[5-(1,1-DIMETHYLETHYL)-2-OXAZOLYL] METHYL]THIO]-2-THIAZOLYL]-4-PIPERIDINECARBOXAMIDE (BMS-387032)

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