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- ChemComp-TSV: (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(c... -

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Basic information

EntryDatabase: PDB chemical components / ID: TSV
NameName: (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8
Synonyms: ITMN-191; danoprevir

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Chemical information

Composition
Formula: C35H44FN5O9S / Number of atoms: 95 / Formula weight: 729.815 / Formal charge: 0
Others

3m5l

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: TSV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3M5L
History
Create componentApr 21, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJul 21, 2011
Modify synonymsJun 5, 2020
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=S(=O)(NC(=O)C12NC(=O)C5N(C(=O)C(NC(=O)OC(C)(C)C)CCCCCC=CC2C1)CC(OC(=O)n4cc3cccc(F)c3c4)C5)C6CC6
CACTVS 3.370CC(C)(C)OC(=O)N[CH]1CCCCCC=C[CH]2C[C]2(NC(=O)[CH]3C[CH](CN3C1=O)OC(=O)n4cc5cccc(F)c5c4)C(=O)N[S](=O)(=O)C6CC6
OpenEye OEToolkits 1.7.2CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)n4cc5cccc(c5c4)F)C(=O)NS(=O)(=O)C6CC6

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)OC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)n4cc5cccc(F)c5c4)C(=O)N[S](=O)(=O)C6CC6
OpenEye OEToolkits 1.7.2CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)n4cc5cccc(c5c4)F)C(=O)NS(=O)(=O)C6CC6

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InChI

InChI 1.03InChI=1S/C35H44FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,18,20,22-24,27-28H,4-6,8,13-17,19H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1

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InChIKey

InChI 1.03YUWURHBDLJOUAP-JSZLBQEHSA-N

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