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- ChemComp-BNE: 2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1-AMINO-1-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: BNE
NameName: 2-[3-(3-ethyl-1-methyl-2-oxo-azepan-3-yl)-phenoxy]-4-[1-amino-1-(1-methyl-1H-imidizol-5-yl)-ethyl]-benzonitrile

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Chemical information

Composition
Formula: C28H33N5O2 / Number of atoms: 68 / Formula weight: 471.594 / Formal charge: 0
Others

1mzc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BNE / Model coordinates PDB-ID: 1MZC
History
Create componentOct 24, 2002
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 10.04O=C1N(C)CCCCC1(c4cc(Oc2c(C#N)ccc(c2)C(N)(c3cncn3C)C)ccc4)CC
CACTVS 3.341CC[C]1(CCCCN(C)C1=O)c2cccc(Oc3cc(ccc3C#N)[C](C)(N)c4cncn4C)c2
OpenEye OEToolkits 1.5.0CCC1(CCCCN(C1=O)C)c2cccc(c2)Oc3cc(ccc3C#N)C(C)(c4cncn4C)N

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SMILES CANONICAL

CACTVS 3.341CC[C@]1(CCCCN(C)C1=O)c2cccc(Oc3cc(ccc3C#N)[C@](C)(N)c4cncn4C)c2
OpenEye OEToolkits 1.5.0CC[C@]1(CCCCN(C1=O)C)c2cccc(c2)Oc3cc(ccc3C#N)[C@@](C)(c4cncn4C)N

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InChI

InChI 1.03InChI=1S/C28H33N5O2/c1-5-28(13-6-7-14-32(3)26(28)34)22-9-8-10-23(15-22)35-24-16-21(12-11-20(24)17-29)27(2,30)25-18-31-19-33(25)4/h8-12,15-16,18-19H,5-7,13-14,30H2,1-4H3/t27-,28-/m0/s1

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InChIKey

InChI 1.03MHNMEERHZSPWFL-NSOVKSMOSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(1S)-1-amino-1-(1-methyl-1H-imidazol-5-yl)ethyl]-2-{3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy}benzonitrile
OpenEye OEToolkits 1.5.04-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-3-ethyl-1-methyl-2-oxo-azepan-3-yl]phenoxy]benzonitrile

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PDB entries

Showing all 1 items

PDB-1mzc:
Co-Crystal Structure Of Human Farnesyltransferase With Farnesyldiphosphate and Inhibitor Compound 33a

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