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- ChemComp-8ZA: N-benzyl-N-(1-butylpiperidin-4-yl)-N'-(3,4-dichlorophenyl)urea -

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Basic information

EntryDatabase: PDB chemical components / ID: 8ZA
NameName: N-benzyl-N-(1-butylpiperidin-4-yl)-N'-(3,4-dichlorophenyl)urea

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Chemical information

Composition
Formula: C23H29Cl2N3O / Number of atoms: 58 / Formula weight: 434.402 / Formal charge: 0
Others

5v86

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8ZA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V86
History
Create componentMar 22, 2017
Initial releaseMay 24, 2017
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / PubChem / 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 12.01C(CCC)N3CCC(N(Cc1ccccc1)C(Nc2cc(Cl)c(Cl)cc2)=O)CC3
CACTVS 3.385CCCCN1CCC(CC1)N(Cc2ccccc2)C(=O)Nc3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.6CCCCN1CCC(CC1)N(Cc2ccccc2)C(=O)Nc3ccc(c(c3)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CCCCN1CCC(CC1)N(Cc2ccccc2)C(=O)Nc3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.6CCCCN1CCC(CC1)N(Cc2ccccc2)C(=O)Nc3ccc(c(c3)Cl)Cl

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InChI

InChI 1.03InChI=1S/C23H29Cl2N3O/c1-2-3-13-27-14-11-20(12-15-27)28(17-18-7-5-4-6-8-18)23(29)26-19-9-10-21(24)22(25)16-19/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,26,29)

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InChIKey

InChI 1.03VPHJABWIKCBGMC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-benzyl-N-(1-butylpiperidin-4-yl)-N'-(3,4-dichlorophenyl)urea
OpenEye OEToolkits 2.0.61-(1-butylpiperidin-4-yl)-3-(3,4-dichlorophenyl)-1-(phenylmethyl)urea

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PDB entries

Showing all 1 items

PDB-5v86:
Structure of DCN1 bound to NAcM-OPT

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