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- ChemComp-R23: METHYL-[4-(4-PIPERIDINE-1-YLMETHYL-PHENYL)-CYCLOHEXYL]-CARBAMINIC... -

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Basic information

EntryDatabase: PDB chemical components / ID: R23
NameName: methyl-[4-(4-piperidine-1-ylmethyl-phenyl)-cyclohexyl]-carbaminic acid-(4-chlorophenyl)-ester

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Chemical information

Composition
Formula: C26H33ClN2O2 / Number of atoms: 64 / Formula weight: 441.005 / Formal charge: 0
Others

1o79

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R23 / Model coordinates PDB-ID: 1O79
History
Create componentOct 27, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / 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 10.04Clc4ccc(OC(=O)N(C)C3CCC(c1ccc(cc1)CN2CCCCC2)CC3)cc4
CACTVS 3.341CN([CH]1CC[CH](CC1)c2ccc(CN3CCCCC3)cc2)C(=O)Oc4ccc(Cl)cc4
OpenEye OEToolkits 1.5.0CN(C1CCC(CC1)c2ccc(cc2)CN3CCCCC3)C(=O)Oc4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.341CN([C@H]1CC[C@@H](CC1)c2ccc(CN3CCCCC3)cc2)C(=O)Oc4ccc(Cl)cc4
OpenEye OEToolkits 1.5.0CN(C1CCC(CC1)c2ccc(cc2)CN3CCCCC3)C(=O)Oc4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C26H33ClN2O2/c1-28(26(30)31-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29-17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3/t22-,24-

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InChIKey

InChI 1.03AMKFOVYTEUFMCU-HCGLCNNCSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-chlorophenyl methyl{trans-4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl}carbamate
OpenEye OEToolkits 1.5.0(4-chlorophenyl) N-methyl-N-[4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl]carbamate

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PDB entries

Showing all 1 items

PDB-1o79:
Structures of human oxidosqualene cyclase inhibitors bound to an homologous enzyme

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