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- ChemComp-0LN: 13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0LN
NameName: 13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide

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Chemical information

Composition
Formula: C32H38N4O5S / Number of atoms: 80 / Formula weight: 590.733 / Formal charge: 0
Others

4dru

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0LN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DRU
History
Create componentFeb 20, 2012
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 12.01O=C2C6=Cc1cc(OC)ccc1c4n(c3cc(C(=O)NS(=O)(=O)N(C)CCCCN2C)ccc3c4C5CCCCC5)C6
CACTVS 3.370COc1ccc2c(C=C3Cn4c5cc(ccc5c(C6CCCCC6)c24)C(=O)N[S](=O)(=O)N(C)CCCCN(C)C3=O)c1
OpenEye OEToolkits 1.7.6CN1CCCCN(S(=O)(=O)NC(=O)c2ccc3c(c2)n4c(c3C5CCCCC5)-c6ccc(cc6C=C(C4)C1=O)OC)C

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SMILES CANONICAL

CACTVS 3.370COc1ccc2c(C=C3Cn4c5cc(ccc5c(C6CCCCC6)c24)C(=O)N[S](=O)(=O)N(C)CCCCN(C)C3=O)c1
OpenEye OEToolkits 1.7.6CN1CCCCN(S(=O)(=O)NC(=O)c2ccc3c(c2)n4c(c3C5CCCCC5)-c6ccc(cc6C=C(C4)C1=O)OC)C

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InChI

InChI 1.03InChI=1S/C32H38N4O5S/c1-34-15-7-8-16-35(2)42(39,40)33-31(37)22-11-13-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)12-14-26(23)30(36)29(27)21-9-5-4-6-10-21/h11-14,17-19,21H,4-10,15-16,20H2,1-3H3,(H,33,37)

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InChIKey

InChI 1.03LTHKMHZATSPXJT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.0113-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide

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PDB entries

Showing all 1 items

PDB-4dru:
HCV NS5B in complex with macrocyclic INDOLE INHIBITOR

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