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- ChemComp-OMV: 1-ethylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: OMV
NameName: 1-ethylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-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: 1-ethylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-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
Synonyms: P4-5 (NR01-97)

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Chemical information

Composition
Formula: C40H54N6O9S / Number of atoms: 110 / Formula weight: 794.957 / Formal charge: 0
Others

6pj0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OMV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PJ0
History
Create componentJun 28, 2019
Initial releaseMar 4, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01C4(N1C(CC(C1)Oc3nc2c(ccc(c2)OC)nc3C)C(=O)NC6(C(C=CCCCCCC4NC(=O)OC5(CC)CCCC5)C6)C(NS(C7(CC7)C)(=O)=O)=O)=O
CACTVS 3.385CCC1(CCCC1)OC(=O)N[CH]2CCCCCC=C[CH]3C[C]3(NC(=O)[CH]4C[CH](CN4C2=O)Oc5nc6cc(OC)ccc6nc5C)C(=O)N[S](=O)(=O)C7(C)CC7
OpenEye OEToolkits 2.0.7CCC1(CCCC1)OC(=O)NC2CCCCCC=CC3CC3(NC(=O)C4CC(CN4C2=O)Oc5c(nc6ccc(cc6n5)OC)C)C(=O)NS(=O)(=O)C7(CC7)C

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SMILES CANONICAL

CACTVS 3.385CCC1(CCCC1)OC(=O)N[C@H]2CCCCC\C=C/[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)Oc5nc6cc(OC)ccc6nc5C)C(=O)N[S](=O)(=O)C7(C)CC7
OpenEye OEToolkits 2.0.7CCC1(CCCC1)OC(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)Oc5c(nc6ccc(cc6n5)OC)C)C(=O)NS(=O)(=O)C7(CC7)C

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InChI

InChI 1.03InChI=1S/C40H54N6O9S/c1-5-39(17-11-12-18-39)55-37(50)43-30-14-10-8-6-7-9-13-26-23-40(26,36(49)45-56(51,52)38(3)19-20-38)44-33(47)32-22-28(24-46(32)35(30)48)54-34-25(2)41-29-16-15-27(53-4)21-31(29)42-34/h9,13,15-16,21,26,28,30,32H,5-8,10-12,14,17-20,22-24H2,1-4H3,(H,43,50)(H,44,47)(H,45,49)/b13-9-/t26-,28-,30+,32+,40-/m1/s1

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InChIKey

InChI 1.03LKXFEIUKEHYFPB-MLMXUIFMSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-ethylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-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-ethylcyclopentyl) ~{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 1 items

PDB-6pj0:
Crystal structure of HCV NS3/4A D168A protease in complex with P4-5 (NR01-97)

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