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- ChemComp-NH8: 3-{2-[(S)-(4-cyanophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: NH8
NameName: 3-{2-[(S)-(4-cyanophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-5-nitro-1-benzofuran-7-yl}benzonitrile

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Chemical information

Composition
Formula: C27H17N5O4 / Number of atoms: 53 / Formula weight: 475.455 / Formal charge: 0
Others

2zis

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NH8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZIS
History
Create componentFeb 26, 2008
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 10.04N#Cc1ccc(cc1)C(O)(c2cncn2C)c4oc3c(cc(cc3c4)[N+]([O-])=O)c5cccc(C#N)c5
CACTVS 3.341Cn1cncc1[C](O)(c2oc3c(c2)cc(cc3c4cccc(c4)C#N)[N+]([O-])=O)c5ccc(cc5)C#N
OpenEye OEToolkits 1.5.0Cn1cncc1C(c2ccc(cc2)C#N)(c3cc4cc(cc(c4o3)c5cccc(c5)C#N)[N+](=O)[O-])O

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SMILES CANONICAL

CACTVS 3.341Cn1cncc1[C@](O)(c2oc3c(c2)cc(cc3c4cccc(c4)C#N)[N+]([O-])=O)c5ccc(cc5)C#N
OpenEye OEToolkits 1.5.0Cn1cncc1[C@@](c2ccc(cc2)C#N)(c3cc4cc(cc(c4o3)c5cccc(c5)C#N)[N+](=O)[O-])O

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InChI

InChI 1.03InChI=1S/C27H17N5O4/c1-31-16-30-15-24(31)27(33,21-7-5-17(13-28)6-8-21)25-11-20-10-22(32(34)35)12-23(26(20)36-25)19-4-2-3-18(9-19)14-29/h2-12,15-16,33H,1H3/t27-/m0/s1

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InChIKey

InChI 1.03NYEPLLLECMESPU-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{2-[(S)-(4-cyanophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-5-nitro-1-benzofuran-7-yl}benzonitrile
OpenEye OEToolkits 1.5.04-[(S)-[7-(3-cyanophenyl)-5-nitro-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile

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PDB entries

Showing all 1 items

PDB-2zis:
Crystal Structure of rat protein farnesyltransferase complexed with a bezoruran inhibitor and FPP

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