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- ChemComp-ZJJ: 3,3-difluorocyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-metho... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZJJ
NameName: 3,3-difluorocyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo- ...Name: 3,3-difluorocyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate

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Chemical information

Composition
Formula: C37H46F2N6O9S / Number of atoms: 101 / Formula weight: 788.858 / Formal charge: 0
Others

7mmk

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZJJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MMK
History
Create componentApr 30, 2021
Initial releaseMar 16, 2022
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 12.01CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OC3CC(F)(F)C3)CCCCCC=CC2C1
CACTVS 3.385COc1ccc2nc(C)c(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7CC(F)(F)C7)nc2c1
OpenEye OEToolkits 2.0.7Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC6CC(C6)(F)F)C(=O)NS(=O)(=O)C7(CC7)C

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SMILES CANONICAL

CACTVS 3.385COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7CC(F)(F)C7)nc2c1
OpenEye OEToolkits 2.0.7Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)OC6CC(C6)(F)F)C(=O)NS(=O)(=O)C7(CC7)C

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InChI

InChI 1.03InChI=1S/C37H46F2N6O9S/c1-21-31(41-28-15-23(52-3)11-12-26(28)40-21)53-24-16-29-30(46)43-37(33(48)44-55(50,51)35(2)13-14-35)17-22(37)9-7-5-4-6-8-10-27(32(47)45(29)20-24)42-34(49)54-25-18-36(38,39)19-25/h7,9,11-12,15,22,24-25,27,29H,4-6,8,10,13-14,16-20H2,1-3H3,(H,42,49)(H,43,46)(H,44,48)/b9-7-/t22-,24-,27+,29+,37-/m1/s1

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InChIKey

InChI 1.03GNPRLAOVQQDDAJ-SKXVKYEHSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,3-difluorocyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
OpenEye OEToolkits 2.0.7[3,3-bis(fluoranyl)cyclobutyl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-18-(7-methoxy-3-methyl-quinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate

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PDB entries

Showing all 2 items

PDB-7mm9:
Crystal structure of HCV NS3/4A protease in complex with NR01-149

PDB-7mmk:
Crystal structure of HCV NS3/4A D168A protease in complex with NR01-149

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