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- ChemComp-D3E: N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: D3E
NameName: N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide

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Chemical information

Composition
Formula: C24H27F3N2O2 / Number of atoms: 58 / Formula weight: 432.479 / Formal charge: 0
Others

3d3e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D3E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D3E
History
Create componentMay 12, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C2CC2)C4CCC(c3cccnc3)CC4)C
CACTVS 3.341C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)[CH]3CC[CH](CC3)c4cccnc4)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(c1ccc(cc1)C(=O)N(C2CCC(CC2)c3cccnc3)C4CC4)(C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.341C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@H](CC3)c4cccnc4)C(F)(F)F
OpenEye OEToolkits 1.5.0C[C@](c1ccc(cc1)C(=O)N(C2CCC(CC2)c3cccnc3)C4CC4)(C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16-,20-,23-/m0/s1

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InChIKey

InChI 1.03FLRYWTWLHWACRP-GRWTVWFQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
OpenEye OEToolkits 1.5.0N-cyclopropyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxy-propan-2-yl]benzamide

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PDB entries

Showing all 1 items

PDB-3d3e:
Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Benzamide Inhibitor

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