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- ChemComp-984: CYCLOPROPYL-{4-[5-(3,4-DICHLOROPHENYL)-2-[(1-METHYL)-PIPERIDIN]-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 984
NameName: cyclopropyl-{4-[5-(3,4-dichlorophenyl)-2-[(1-methyl)-piperidin]-4-yl-3-propyl-3H-imidazol-4-yl]-pyrimidin-2-yl}amine

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Chemical information

Composition
Formula: C25H30Cl2N6 / Number of atoms: 63 / Formula weight: 485.452 / Formal charge: 0
Others

1pmn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 984 / Model coordinates PDB-ID: 1PMN
History
Create componentJun 13, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04Clc1ccc(cc1Cl)c4nc(n(c4c2nc(ncc2)NC3CC3)CCC)C5CCN(C)CC5
CACTVS 3.341CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CC4)n3)C5CCN(C)CC5
OpenEye OEToolkits 1.5.0CCCn1c(c(nc1C2CCN(CC2)C)c3ccc(c(c3)Cl)Cl)c4ccnc(n4)NC5CC5

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SMILES CANONICAL

CACTVS 3.341CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CC4)n3)C5CCN(C)CC5
OpenEye OEToolkits 1.5.0CCCn1c(c(nc1C2CCN(CC2)C)c3ccc(c(c3)Cl)Cl)c4ccnc(n4)NC5CC5

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InChI

InChI 1.03InChI=1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)

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InChIKey

InChI 1.03XCTKFTOEAKJMII-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1pmn:
Crystal structure of JNK3 in complex with an imidazole-pyrimidine inhibitor

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