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- ChemComp-39W: (2S,3aS,10Z,11aS,12aR)-2-({8-fluoro-7-methoxy-2-[4-(propan-2-yl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 39W
NameName: (2S,3aS,10Z,11aS,12aR)-2-({8-fluoro-7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-N-[(1-methylcyclopropyl)sulfonyl]-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,13,14- ...Name: (2S,3aS,10Z,11aS,12aR)-2-({8-fluoro-7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-N-[(1-methylcyclopropyl)sulfonyl]-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,13,14-tetradecahydro-12aH-cyclopropa[m]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-12a-carboxamide
Synonyms: IDX320

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Chemical information

Composition
Formula: C37H45FN6O7S2 / Number of atoms: 98 / Formula weight: 768.918 / Formal charge: 0
Others

4u01

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 39W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U01
History
Create componentJul 14, 2014
Modify descriptorSep 5, 2014
Initial releaseJul 29, 2015
Modify synonymsMar 1, 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 12.01O=S(=O)(NC(=O)C12NC(=O)N6C(C(=O)N(C)CCCCC=CC2C1)CC(Oc4cc(nc3c(F)c(OC)ccc34)c5nc(cs5)C(C)C)C6)C7(C)CC7
CACTVS 3.385COc1ccc2c(O[CH]3C[CH]4N(C3)C(=O)N[C]5(C[CH]5C=CCCCCN(C)C4=O)C(=O)N[S](=O)(=O)C6(C)CC6)cc(nc2c1F)c7scc(n7)C(C)C
OpenEye OEToolkits 1.9.2CC(C)c1csc(n1)c2cc(c3ccc(c(c3n2)F)OC)OC4CC5C(=O)N(CCCCC=CC6CC6(NC(=O)N5C4)C(=O)NS(=O)(=O)C7(CC7)C)C

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SMILES CANONICAL

CACTVS 3.385COc1ccc2c(O[C@H]3C[C@@H]4N(C3)C(=O)N[C@@]5(C[C@H]5\C=C/CCCCN(C)C4=O)C(=O)N[S](=O)(=O)C6(C)CC6)cc(nc2c1F)c7scc(n7)C(C)C
OpenEye OEToolkits 1.9.2CC(C)c1csc(n1)c2cc(c3ccc(c(c3n2)F)OC)O[C@H]4C[C@H]5C(=O)N(CCCC/C=C\[C@@H]6C[C@]6(NC(=O)N5C4)C(=O)NS(=O)(=O)C7(CC7)C)C

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InChI

InChI 1.03InChI=1S/C37H45FN6O7S2/c1-21(2)26-20-52-32(40-26)25-17-29(24-11-12-28(50-5)30(38)31(24)39-25)51-23-16-27-33(45)43(4)15-9-7-6-8-10-22-18-37(22,41-35(47)44(27)19-23)34(46)42-53(48,49)36(3)13-14-36/h8,10-12,17,20-23,27H,6-7,9,13-16,18-19H2,1-5H3,(H,41,47)(H,42,46)/b10-8-/t22-,23+,27+,37-/m1/s1

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InChIKey

InChI 1.03WCUAGYIETHEUQO-MULYSJGUSA-N

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PDB entries

Showing all 1 items

PDB-4u01:
HCV NS3/4A serine protease in complex with 6570

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