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- ChemComp-OLY: methyl (1-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methyl-5,8... -

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Basic information

EntryDatabase: PDB chemical components / ID: OLY
NameName: methyl (1-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methyl-5,8-dihydroquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo- ...Name: methyl (1-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methyl-5,8-dihydroquinoxalin-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]carbamoyl}cyclopentyl)carbamate
Synonyms: P4-P5-5 (WK-25)

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Chemical information

Composition
Formula: C40H55N7O10S / Number of atoms: 113 / Formula weight: 825.971 / Formal charge: 0
Others

6pix

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OLY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PIX
History
Create componentJun 28, 2019
Initial releaseMar 4, 2020
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 12.01C1(C(CCCCCC=CC6C(NC(C2N1CC(C2)Oc3c(C)nc4c(n3)CC(OC)=CC4)=O)(C(NS(C5(CC5)C)(=O)=O)=O)C6)NC(=O)C7(NC(=O)OC)CCCC7)=O
CACTVS 3.385COC(=O)NC1(CCCC1)C(=O)N[CH]2CCCCCC=C[CH]3C[C]3(NC(=O)[CH]4C[CH](CN4C2=O)Oc5nc6CC(=CCc6nc5C)OC)C(=O)N[S](=O)(=O)C7(C)CC7
OpenEye OEToolkits 2.0.7Cc1c(nc2c(n1)CC=C(C2)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)C6(CCCC6)NC(=O)OC)C(=O)NS(=O)(=O)C7(CC7)C

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SMILES CANONICAL

CACTVS 3.385COC(=O)NC1(CCCC1)C(=O)N[C@H]2CCCCC\C=C/[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)Oc5nc6CC(=CCc6nc5C)OC)C(=O)N[S](=O)(=O)C7(C)CC7
OpenEye OEToolkits 2.0.7Cc1c(nc2c(n1)CC=C(C2)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)C6(CCCC6)NC(=O)OC)C(=O)NS(=O)(=O)C7(CC7)C

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InChI

InChI 1.03InChI=1S/C40H55N7O10S/c1-24-33(42-30-20-26(55-3)14-15-28(30)41-24)57-27-21-31-32(48)44-40(36(51)46-58(53,54)38(2)18-19-38)22-25(40)12-8-6-5-7-9-13-29(34(49)47(31)23-27)43-35(50)39(16-10-11-17-39)45-37(52)56-4/h8,12,14,25,27,29,31H,5-7,9-11,13,15-23H2,1-4H3,(H,43,50)(H,44,48)(H,45,52)(H,46,51)/b12-8-/t25-,27-,29+,31+,40-/m1/s1

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InChIKey

InChI 1.03JHVLSCWOJLKPBO-YUQLSXBWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (1-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methyl-5,8-dihydroquinoxalin-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]carbamoyl}cyclopentyl)carbamate
OpenEye OEToolkits 2.0.7methyl ~{N}-[1-[[(1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-18-[(7-methoxy-3-methyl-5,8-dihydroquinoxalin-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]carbamoyl]cyclopentyl]carbamate

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PDB entries

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PDB-6pix:
Crystal structure of HCV NS3/4A D168A protease in complex with P4-P5-5 (WK-25)

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