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- ChemComp-DGV: 1-benzyl-N-{3-[4-(2,6-dichlorophenyl)piperidin-1-yl]propyl}-D-pro... -

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Basic information

EntryDatabase: PDB chemical components / ID: DGV
NameName: 1-benzyl-N-{3-[4-(2,6-dichlorophenyl)piperidin-1-yl]propyl}-D-prolinamide

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Chemical information

Composition
Formula: C26H33Cl2N3O / Number of atoms: 65 / Formula weight: 474.466 / Formal charge: 0
Others

5dhg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DGV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DHG
History
Create componentSep 11, 2015
Other modificationSep 15, 2015
Initial releaseOct 21, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Clc1cccc(Cl)c1C2CCN(CC2)CCCNC(=O)C3CCCN3Cc4ccccc4
CACTVS 3.385Clc1cccc(Cl)c1[CH]2CCN(CCCNC(=O)[CH]3CCCN3Cc4ccccc4)CC2
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2CCCC2C(=O)NCCCN3CCC(CC3)c4c(cccc4Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(Cl)c1[C@@H]2CCN(CCCNC(=O)[C@H]3CCCN3Cc4ccccc4)CC2
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2CCC[C@@H]2C(=O)NCCCN3CCC(CC3)c4c(cccc4Cl)Cl

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InChI

InChI 1.03InChI=1S/C26H33Cl2N3O/c27-22-9-4-10-23(28)25(22)21-12-17-30(18-13-21)15-6-14-29-26(32)24-11-5-16-31(24)19-20-7-2-1-3-8-20/h1-4,7-10,21,24H,5-6,11-19H2,(H,29,32)/t24-/m1/s1

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InChIKey

InChI 1.03UWHDLFOAIARROU-XMMPIXPASA-N

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SYSTEMATIC NAME

ACDLabs 12.011-benzyl-N-{3-[4-(2,6-dichlorophenyl)piperidin-1-yl]propyl}-D-prolinamide
OpenEye OEToolkits 1.9.2(2R)-N-[3-[4-[2,6-bis(chloranyl)phenyl]piperidin-1-yl]propyl]-1-(phenylmethyl)pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5dhg:
The crystal structure of nociceptin/orphanin FQ peptide receptor (NOP) in complex with C-35 (PSI Community Target)

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