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- ChemComp-3PJ: N-[trans-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl]-N-cyclopropy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3PJ
NameName: N-[trans-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
Synonyms: N-((1r,4S)-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl)-N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide

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Chemical information

Composition
Formula: C28H33F3N2O3 / Number of atoms: 69 / Formula weight: 502.568 / Formal charge: 0
Others

3pdj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3PJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PDJ
History
Create componentOct 29, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem_TPharma / SureChEMBL / 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 12.01FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C2CC2)C4CCC(c3ccccc3)(CC4)CCC(=O)N)C
CACTVS 3.370C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)[CH]3CC[C](CC3)(CCC(N)=O)c4ccccc4)C(F)(F)F
OpenEye OEToolkits 1.7.0CC(c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(CCC(=O)N)c4ccccc4)(C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.370C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@H]3CC[C@](CC3)(CCC(N)=O)c4ccccc4)C(F)(F)F
OpenEye OEToolkits 1.7.0C[C@](c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(CCC(=O)N)c4ccccc4)(C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C28H33F3N2O3/c1-26(36,28(29,30)31)20-9-7-19(8-10-20)25(35)33(22-11-12-22)23-13-16-27(17-14-23,18-15-24(32)34)21-5-3-2-4-6-21/h2-10,22-23,36H,11-18H2,1H3,(H2,32,34)/t23-,26-,27-/m0/s1

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InChIKey

InChI 1.03GGXWRFSOCBTDDI-YGPDHOBYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[trans-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
OpenEye OEToolkits 1.7.0N-[4-(3-azanyl-3-oxo-propyl)-4-phenyl-cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxy-propan-2-yl]benzamide

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PDB entries

Showing all 1 items

PDB-3pdj:
Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase 1 (11b-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor

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