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- ChemComp-DZL: 2-ethyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-4-[(2R)-oxolan-2-yl]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: DZL
NameName: 2-ethyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-4-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide

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Chemical information

Composition
Formula: C20H28N2O3S / Number of atoms: 54 / Formula weight: 376.513 / Formal charge: 0
Others

4c7k

Type: non-polymer / PDB classification: HETAIN / Three letter code: DZL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4C7K
History
Create componentSep 23, 2013
Initial releaseMar 5, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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 12.01O=C(c1sc(nc1C2OCCC2)CC)NC5C4CC3CC5CC(O)(C3)C4
CACTVS 3.385CCc1sc(C(=O)NC2[CH]3CC4C[CH]2CC(O)(C4)C3)c(n1)[CH]5CCCO5
OpenEye OEToolkits 1.9.2CCc1nc(c(s1)C(=O)NC2C3CC4CC2CC(C4)(C3)O)C5CCCO5

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SMILES CANONICAL

CACTVS 3.385CCc1sc(C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c(n1)[C@H]5CCCO5
OpenEye OEToolkits 1.9.2CCc1nc(c(s1)C(=O)NC2[C@@H]3CC4C[C@H]2CC(C3)(C4)O)[C@H]5CCCO5

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InChI

InChI 1.03InChI=1S/C20H28N2O3S/c1-2-15-21-17(14-4-3-5-25-14)18(26-15)19(23)22-16-12-6-11-7-13(16)10-20(24,8-11)9-12/h11-14,16,24H,2-10H2,1H3,(H,22,23)/t11-,12-,13+,14-,16-,20-/m1/s1

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InChIKey

InChI 1.03VIJAQTISDPENBI-XMNAQTDRSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-ethyl-N-[(1R,2s,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-4-[(2R)-tetrahydrofuran-2-yl]-1,3-thiazole-5-carboxamide
OpenEye OEToolkits 1.9.22-ethyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-4-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-4c7k:
11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor

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