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- ChemComp-IB8: (7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-... -

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Basic information

EntryDatabase: PDB chemical components / ID: IB8
NameName: (7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid

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Chemical information

Composition
Formula: C29H37N3O3 / Number of atoms: 72 / Formula weight: 475.622 / Formal charge: 0
Others

2xwy

Type: non-polymer / PDB classification: HETAIN / Three letter code: IB8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XWY
History
Create componentNov 6, 2010
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 12.01[O-]C(=O)c5ccc1c(n3c(c1C2CCCCC2)c4ccccc4OCC(N(CCN(C)C)C)C3)c5
CACTVS 3.352CN(C)CCN(C)[CH]1COc2ccccc2c3n(C1)c4cc(ccc4c3C5CCCCC5)C(O)=O
OpenEye OEToolkits 1.6.1CN(C)CCN(C)C1Cn2c3cc(ccc3c(c2-c4ccccc4OC1)C5CCCCC5)C(=O)O

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SMILES CANONICAL

CACTVS 3.352CN(C)CCN(C)[C@H]1COc2ccccc2c3n(C1)c4cc(ccc4c3C5CCCCC5)C(O)=O
OpenEye OEToolkits 1.6.1CN(C)CC[N@@](C)[C@@H]1Cn2c3cc(ccc3c(c2-c4ccccc4OC1)C5CCCCC5)C(=O)O

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InChI

InChI 1.03InChI=1S/C29H37N3O3/c1-30(2)15-16-31(3)22-18-32-25-17-21(29(33)34)13-14-23(25)27(20-9-5-4-6-10-20)28(32)24-11-7-8-12-26(24)35-19-22/h7-8,11-14,17,20,22H,4-6,9-10,15-16,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1

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InChIKey

InChI 1.03YQUCBFIQSJVCOR-JOCHJYFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2xwy:
Structure of MK-3281, a Potent Non-Nucleoside Finger-Loop Inhibitor, in complex with the Hepatitis C Virus NS5B Polymerase

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