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- ChemComp-880: CYCLOHEXYL-{4-[5-(3,4-DICHLOROPHENYL)-2-PIPERIDIN-4-YL-3-PROPYL-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 880
NameName: cyclohexyl-{4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propyl-3H-imidazol-4-yl]-pyrimidin-2-yl}amine

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Chemical information

Composition
Formula: C27H34Cl2N6 / Number of atoms: 69 / Formula weight: 513.505 / Formal charge: 0
Others

1pmq
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 880 / Model coordinates PDB-ID: 1PMQ
History
Create componentJun 16, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04Clc5ccc(c1nc(n(c1c2nc(ncc2)NC3CCCCC3)CCC)C4CCNCC4)cc5Cl
CACTVS 3.341CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CCCCC4)n3)C5CCNCC5
OpenEye OEToolkits 1.5.0CCCn1c(c(nc1C2CCNCC2)c3ccc(c(c3)Cl)Cl)c4ccnc(n4)NC5CCCCC5

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SMILES CANONICAL

CACTVS 3.341CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CCCCC4)n3)C5CCNCC5
OpenEye OEToolkits 1.5.0CCCn1c(c(nc1C2CCNCC2)c3ccc(c(c3)Cl)Cl)c4ccnc(n4)NC5CCCCC5

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InChI

InChI 1.03InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)

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InChIKey

InChI 1.03UQFRSHRWRKYNDE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-cyclohexyl-4-[4-(3,4-dichlorophenyl)-2-piperidin-4-yl-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine
OpenEye OEToolkits 1.5.0N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propyl-imidazol-4-yl]pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-4z9l:
THE STRUCTURE OF JNK3 IN COMPLEX WITH AN IMIDAZOLE-PYRIMIDINE INHIBITOR

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