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- ChemComp-F9K: (1'R,2R,2'S,6S,24AS)-17-FLUORO-6-(1-METHYL-2-OXOPIPERIDINE-3-CARB... -

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Basic information

EntryDatabase: PDB chemical components / ID: F9K
NameName: (1'R,2R,2'S,6S,24as)-17-fluoro-6-(1-methyl-2-oxopiperidine-3-carboxamido)-19,19-dioxido-5,21,24-trioxo-2'-vinyl-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24A-octadecahydrospiro[benzo[S] ...Name: (1'R,2R,2'S,6S,24as)-17-fluoro-6-(1-methyl-2-oxopiperidine-3-carboxamido)-19,19-dioxido-5,21,24-trioxo-2'-vinyl-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24A-octadecahydrospiro[benzo[S]pyrrolo[2,1-G][1,2,5,8,18]thiatetraazacycloicosine-22,1'-cyclopro-2-carboxylatepan]-2-yl 4-fluoroisoindoline

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Chemical information

Composition
Formula: C42H51F2N7O9S / Number of atoms: 112 / Formula weight: 867.958 / Formal charge: 0
Others

4a92

Type: non-polymer / PDB classification: HETAIN / Three letter code: F9K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A92
History
Create componentNov 23, 2011
Modify descriptorSep 5, 2014
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=C1N(C)CCCC1C(=O)NC5C(=O)N4CC(OC(=O)N3Cc2cccc(F)c2C3)CC4C(=O)NC7(C(=O)NS(=O)(=O)c6cc(F)ccc6NCCCCCCC5)CC7\C=C
CACTVS 3.385CN1CCC[CH](C(=O)N[CH]2CCCCCCCNc3ccc(F)cc3[S](=O)(=O)NC(=O)[C]4(C[CH]4C=C)NC(=O)[CH]5C[CH](CN5C2=O)OC(=O)N6Cc7cccc(F)c7C6)C1=O
OpenEye OEToolkits 1.9.2CN1CCCC(C1=O)C(=O)NC2CCCCCCCNc3ccc(cc3S(=O)(=O)NC(=O)C4(CC4C=C)NC(=O)C5CC(CN5C2=O)OC(=O)N6Cc7cccc(c7C6)F)F

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SMILES CANONICAL

CACTVS 3.385CN1CCC[C@@H](C(=O)N[C@H]2CCCCCCCNc3ccc(F)cc3[S](=O)(=O)NC(=O)[C@]4(C[C@H]4C=C)NC(=O)[C@@H]5C[C@H](CN5C2=O)OC(=O)N6Cc7cccc(F)c7C6)C1=O
OpenEye OEToolkits 1.9.2CN1CCC[C@H](C1=O)C(=O)N[C@H]2CCCCCCCNc3ccc(cc3S(=O)(=O)NC(=O)[C@]4(C[C@H]4C=C)NC(=O)[C@@H]5C[C@H](CN5C2=O)OC(=O)N6Cc7cccc(c7C6)F)F

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InChI

InChI 1.03InChI=1S/C42H51F2N7O9S/c1-3-26-21-42(26)40(56)48-61(58,59)35-19-27(43)15-16-32(35)45-17-8-6-4-5-7-14-33(46-36(52)29-12-10-18-49(2)38(29)54)39(55)51-23-28(20-34(51)37(53)47-42)60-41(57)50-22-25-11-9-13-31(44)30(25)24-50/h3,9,11,13,15-16,19,26,28-29,33-34,45H,1,4-8,10,12,14,17-18,20-24H2,2H3,(H,46,52)(H,47,53)(H,48,56)/t26-,28-,29+,33+,34+,42-/m1/s1

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InChIKey

InChI 1.03JSGPAIBYTVNGSI-ZBBLQTOUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,2'R,6'S,24a'S)-2-ethenyl-17'-fluoro-6'-({[(3S)-1-methyl-2-oxopiperidin-3-yl]carbonyl}amino)-19',19'-dioxido-5',21',24'-trioxo-1',2',3',5',6',7',8',9',10',11',12',13',14',20',21',23',24',24a'-octadecahydrospiro[cyclopropane-1,22'-pyrrolo[2,1-g][1,2,5,8,18]benzothiatetraazacycloicosin]-2'-yl 4-fluoro-1,3-dihydro-2H-isoindole-2-carboxylate

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PDB entries

Showing all 1 items

PDB-4a92:
Full-length HCV NS3-4A protease-helicase in complex with a macrocyclic protease inhibitor.

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