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- ChemComp-XT4: tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoro... -

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Basic information

EntryDatabase: PDB chemical components / ID: XT4
NameName: tert-butyl [(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- ...Name: tert-butyl [(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: C37H47F3N6O9S / Number of atoms: 103 / Formula weight: 808.864 / Formal charge: 0
Others

7l7p

Type: non-polymer / PDB classification: HETAIN / Three letter code: XT4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L7P
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 12.01C15CC1(NC(C4CC(Oc3nc2c(cc(cc2)OC)nc3C(F)(F)F)CN4C(C(NC(OC(C)(C)C)=O)CCCCCC=C5)=O)=O)C(NS(C6(C)CC6)(=O)=O)=O
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)OC(C)(C)C)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)OC(C)(C)C

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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)OC(C)(C)C)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)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C37H47F3N6O9S/c1-34(2,3)55-33(50)43-25-12-10-8-6-7-9-11-21-19-36(21,32(49)45-56(51,52)35(4)15-16-35)44-29(47)27-18-23(20-46(27)31(25)48)54-30-28(37(38,39)40)41-26-17-22(53-5)13-14-24(26)42-30/h9,11,13-14,17,21,23,25,27H,6-8,10,12,15-16,18-20H2,1-5H3,(H,43,50)(H,44,47)(H,45,49)/b11-9-/t21-,23-,25+,27+,36-/m1/s1

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InChIKey

InChI 1.03IYYDCFFQTJJOBE-NTPKMKHWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl [(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~{tert}-butyl ~{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-7l7p:
Crystal structure of HCV NS3/4A D168A protease in complex with CH-24

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