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- ChemComp-JTP: N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL... -

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Basic information

EntryDatabase: PDB chemical components / ID: JTP
NameName: N-[(13-cyclohexyl-6,7-dihydroindolo[1,2-D][1,4]benzoxazepin-10-yl)carbonyl]-2-methyl-L-alanine
Synonyms: 2-[(12-CYCLOHEXYL-6,7-DIHYDRO-5-OXA-7A-AZA-DIBENZO[A,E]AZULENE-9-CARBONYL)-AMINO]-2-METHYL-PROPIONIC ACID

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Chemical information

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

2dxs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JTP / Model coordinates PDB-ID: 2DXS
History
Create componentSep 1, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / 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(O)C(NC(=O)c5cc1c(c(c2n1CCOc3ccccc23)C4CCCCC4)cc5)(C)C
CACTVS 3.341CC(C)(NC(=O)c1ccc2c(c1)n3CCOc4ccccc4c3c2C5CCCCC5)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)NC(=O)c1ccc2c(c1)n3c(c2C4CCCCC4)-c5ccccc5OCC3

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SMILES CANONICAL

CACTVS 3.341CC(C)(NC(=O)c1ccc2c(c1)n3CCOc4ccccc4c3c2C5CCCCC5)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)NC(=O)c1ccc2c(c1)n3c(c2C4CCCCC4)-c5ccccc5OCC3

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InChI

InChI 1.03InChI=1S/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32)

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InChIKey

InChI 1.03LNQWELVSNCYKDU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-2dxs:
Crystal structure of HCV NS5B RNA polymerase complexed with a tetracyclic inhibitor

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