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- ChemComp-CMF: 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: CMF
NameName: 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid

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Chemical information

Composition
Formula: C27H30N2O4 / Number of atoms: 63 / Formula weight: 446.538 / Formal charge: 0
Others

2brk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CMF / Model coordinates PDB-ID: 2BRK
History
Create componentMay 6, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(N1CCOCC1)Cn4c2cc(C(=O)O)ccc2c(c4c3ccccc3)C5CCCCC5
CACTVS 3.341OC(=O)c1ccc2c(c1)n(CC(=O)N3CCOCC3)c(c4ccccc4)c2C5CCCCC5
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(c3ccc(cc3n2CC(=O)N4CCOCC4)C(=O)O)C5CCCCC5

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1ccc2c(c1)n(CC(=O)N3CCOCC3)c(c4ccccc4)c2C5CCCCC5
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(c3ccc(cc3n2CC(=O)N4CCOCC4)C(=O)O)C5CCCCC5

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InChI

InChI 1.03InChI=1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)

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InChIKey

InChI 1.03ZKEZEXYKYHYIMQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid
OpenEye OEToolkits 1.5.03-cyclohexyl-1-(2-morpholin-4-yl-2-oxo-ethyl)-2-phenyl-indole-6-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2brk:
Crystal structure of Hepatitis C virus polymerase in complex with an allosteric inhibitor (compound 1)

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