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- ChemComp-T0D: (2~{S})-~{N}-[(1~{R})-1-[bis($l^{1}-oxidanyl)-methoxy-$l^{5}-sulf... -

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Basic information

EntryDatabase: PDB chemical components / ID: T0D
NameName: (2~{S})-~{N}-[(1~{R})-1-[bis($l^{1}-oxidanyl)-methoxy-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[[2-(3-chlorophenyl)-2-methyl-propoxy]-oxidanylidene- ...Name: (2~{S})-~{N}-[(1~{R})-1-[bis($l^{1}-oxidanyl)-methoxy-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[[2-(3-chlorophenyl)-2-methyl-propoxy]-oxidanylidene-methyl]amino]-4-methyl-pentanamide

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Chemical information

Composition
Formula: C26H38ClN3O9S / Number of atoms: 78 / Formula weight: 604.113 / Formal charge: 0
Others

6w5l

Type: non-polymer / PDB classification: HETAIN / Three letter code: T0D / Model coordinates PDB-ID: 6W5L
History
Create componentMar 16, 2020
Modify descriptorMar 17, 2020
Initial releaseSep 30, 2020
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 12.01CC(COC(=O)NC(CC(C)C)C(NC(C(OC(C)=O)S(=O)(=O)O)CC1CCNC1=O)=O)(C)c2cc(ccc2)Cl
CACTVS 3.385CC(C)C[CH](NC(=O)OCC(C)(C)c1cccc(Cl)c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](OC(C)=O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(OC(=O)C)S(=O)(=O)O)NC(=O)OCC(C)(C)c2cccc(c2)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)OCC(C)(C)c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](OC(C)=O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](OC(=O)C)S(=O)(=O)O)NC(=O)OCC(C)(C)c2cccc(c2)Cl

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InChI

InChI 1.03InChI=1S/C26H38ClN3O9S/c1-15(2)11-20(30-25(34)38-14-26(4,5)18-7-6-8-19(27)13-18)23(33)29-21(12-17-9-10-28-22(17)32)24(39-16(3)31)40(35,36)37/h6-8,13,15,17,20-21,24H,9-12,14H2,1-5H3,(H,28,32)(H,29,33)(H,30,34)(H,35,36,37)/t17-,20-,21-,24+/m0/s1

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InChIKey

InChI 1.03VMQGICNJRCGQME-COFNMNJVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S)-1-(acetyloxy)-2-[(N-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7(1~{R},2~{S})-1-acetyloxy-2-[[(2~{S})-2-[[2-(3-chlorophenyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

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PDB entries

Showing all 1 items

PDB-6w5l:
2.1 A resolution structure of Norovirus 3CL protease in complex with inhibitor 7g

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