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- ChemComp-L9P: Voxilaprevir -

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Basic information

EntryDatabase: PDB chemical components / ID: L9P
NameName: Voxilaprevir
Synonyms: (1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-18,18-difluoro-14-methoxy-3,6-dioxo- ...Synonyms: (1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-18,18-difluoro-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide
Commentprotease inhibitor*YM

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Chemical information

Composition
Formula: C40H52F4N6O9S / Number of atoms: 112 / Formula weight: 868.934 / Formal charge: 0
Others

6nzt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L9P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NZT
History
Create componentFeb 15, 2019
Modify synonymsFeb 15, 2019
Initial releaseJul 10, 2019
Modify synonymsMar 13, 2021
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 12.01C63C(C(C(NC1(C(C1)C(F)F)C(=O)NS(C2(CC2)C)(=O)=O)=O)N(C3)C(=O)C(NC(OC7C(CCCCC(c5c(nc4c(ccc(c4)OC)n5)O6)(F)F)C7)=O)C(C)(C)C)CC
CACTVS 3.385CC[CH]1[CH]2C[N]([CH]1C(=O)N[C]3(C[CH]3C(F)F)C(=O)N[S](=O)(=O)C4(C)CC4)C(=O)[CH](NC(=O)O[CH]5C[CH]5CCCCC(F)(F)c6nc7ccc(OC)cc7nc6O2)C(C)(C)C
OpenEye OEToolkits 2.0.7CCC1C2CN(C1C(=O)NC3(CC3C(F)F)C(=O)NS(=O)(=O)C4(CC4)C)C(=O)C(NC(=O)OC5CC5CCCCC(c6c(nc7cc(ccc7n6)OC)O2)(F)F)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC[C@@H]1[C@@H]2C[N@]([C@@H]1C(=O)N[C@@]3(C[C@H]3C(F)F)C(=O)N[S](=O)(=O)C4(C)CC4)C(=O)[C@@H](NC(=O)O[C@@H]5C[C@H]5CCCCC(F)(F)c6nc7ccc(OC)cc7nc6O2)C(C)(C)C
OpenEye OEToolkits 2.0.7CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]3(C[C@H]3C(F)F)C(=O)NS(=O)(=O)C4(CC4)C)C(=O)[C@@H](NC(=O)O[C@@H]5C[C@H]5CCCCC(c6c(nc7cc(ccc7n6)OC)O2)(F)F)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C40H52F4N6O9S/c1-7-22-27-19-50(28(22)32(51)48-39(18-23(39)31(41)42)35(53)49-60(55,56)38(5)14-15-38)34(52)30(37(2,3)4)47-36(54)59-26-16-20(26)10-8-9-13-40(43,44)29-33(58-27)46-25-17-21(57-6)11-12-24(25)45-29/h11-12,17,20,22-23,26-28,30-31H,7-10,13-16,18-19H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)/t20-,22-,23+,26-,27+,28+,30-,39-/m1/s1

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InChIKey

InChI 1.03MZBLZLWXUBZHSL-FZNJKFJKSA-N

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PDB entries

Showing all 1 items

PDB-6nzt:
Crystal structure of HCV NS3/4A protease in complex with voxilaprevir

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