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- ChemComp-2C5: 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMI... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2C5
NameName: 2-chloro-5-(3-chloro-phenyl)-6-[(4-cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)- methoxymethyl]-nicotinonitrile

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Chemical information

Composition
Formula: C25H17Cl2N5O / Number of atoms: 50 / Formula weight: 474.341 / Formal charge: 0
Others

1ni1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2C5 / Model coordinates PDB-ID: 1NI1
History
Create componentJan 16, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04Clc1cccc(c1)c2cc(C#N)c(Cl)nc2COC(c3cncn3C)c4ccc(C#N)cc4
CACTVS 3.341Cn1cncc1[CH](OCc2nc(Cl)c(cc2c3cccc(Cl)c3)C#N)c4ccc(cc4)C#N
OpenEye OEToolkits 1.5.0Cn1cncc1C(c2ccc(cc2)C#N)OCc3c(cc(c(n3)Cl)C#N)c4cccc(c4)Cl

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SMILES CANONICAL

CACTVS 3.341Cn1cncc1[C@H](OCc2nc(Cl)c(cc2c3cccc(Cl)c3)C#N)c4ccc(cc4)C#N
OpenEye OEToolkits 1.5.0Cn1cncc1[C@@H](c2ccc(cc2)C#N)OCc3c(cc(c(n3)Cl)C#N)c4cccc(c4)Cl

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InChI

InChI 1.03InChI=1S/C25H17Cl2N5O/c1-32-15-30-13-23(32)24(17-7-5-16(11-28)6-8-17)33-14-22-21(10-19(12-29)25(27)31-22)18-3-2-4-20(26)9-18/h2-10,13,15,24H,14H2,1H3/t24-/m1/s1

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InChIKey

InChI 1.03JVWHVGIRXILXMU-XMMPIXPASA-N

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SYSTEMATIC NAME

ACDLabs 10.042-chloro-5-(3-chlorophenyl)-6-{[(R)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}pyridine-3-carbonitrile
OpenEye OEToolkits 1.5.02-chloro-5-(3-chlorophenyl)-6-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]pyridine-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-1ni1:
Imidazole and cyanophenyl farnesyl transferase inhibitors

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