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- ChemComp-XSY: (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: XSY
NameName: (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo- ...Name: (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)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: C39H47F3N6O9S / Number of atoms: 105 / Formula weight: 832.885 / Formal charge: 0
Others

7l7o

Type: non-polymer / PDB classification: HETAIN / Three letter code: XSY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L7O
History
Create componentJan 12, 2021
Initial releaseSep 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 12.01C48C(NC(C1N(CC(C1)Oc3nc2c(cc(cc2)OC)nc3C(F)(F)F)C(C(CCCCCC=C4)NC(=O)OC5CC6C(C5)C6)=O)=O)(C(NS(C7(CC7)C)(=O)=O)=O)C8
CACTVS 3.385COc1ccc2nc(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)OC7C[CH]8C[CH]8C7)c(nc2c1)C(F)(F)F
OpenEye OEToolkits 2.0.7CC1(CC1)S(=O)(=O)NC(=O)C23CC2C=CCCCCCC(C(=O)N4CC(CC4C(=O)N3)Oc5c(nc6cc(ccc6n5)OC)C(F)(F)F)NC(=O)OC7CC8CC8C7

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SMILES CANONICAL

CACTVS 3.385COc1ccc2nc(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)OC7C[C@H]8C[C@H]8C7)c(nc2c1)C(F)(F)F
OpenEye OEToolkits 2.0.7CC1(CC1)S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N3)Oc5c(nc6cc(ccc6n5)OC)C(F)(F)F)NC(=O)OC7C[C@H]8C[C@H]8C7

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InChI

InChI 1.03InChI=1S/C39H47F3N6O9S/c1-37(12-13-37)58(53,54)47-35(51)38-19-23(38)8-6-4-3-5-7-9-28(45-36(52)57-25-15-21-14-22(21)16-25)34(50)48-20-26(18-30(48)32(49)46-38)56-33-31(39(40,41)42)43-29-17-24(55-2)10-11-27(29)44-33/h6,8,10-11,17,21-23,25-26,28,30H,3-5,7,9,12-16,18-20H2,1-2H3,(H,45,52)(H,46,49)(H,47,51)/b8-6-/t21-,22+,23-,25+,26-,28+,30+,38-/m1/s1

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InChIKey

InChI 1.03CEAGGSVWMLUKOY-HDLCAPKFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)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[(1~{R},5~{S})-3-bicyclo[3.1.0]hexanyl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-18-[6-methoxy-3-(trifluoromethyl)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 1 items

PDB-7l7o:
Crystal structure of HCV NS3/4A D168A protease in complex with NR04-49

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