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- ChemComp-5LG: (phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5LG
NameName: (phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C26H37N7O6 / Number of atoms: 76 / Formula weight: 543.615 / Formal charge: 0
Others

5e0g

PHQ

5LB

GAU

LEU

Type: peptide-like / PDB classification: ATOMP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E0G / Subcomponent: PHQ, 5LB, GAU, LEU
History
Create componentOct 20, 2015
Modify subcomponent listOct 20, 2015
Other modificationOct 20, 2015
Initial releaseMay 4, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)C[CH]1NC(=O)[CH](Cc2cn(CCNC(=O)CC[CH](CO)NC1=O)nn2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.4CC(C)CC1C(=O)NC(CCC(=O)NCCn2cc(nn2)CC(C(=O)N1)NC(=O)OCc3ccccc3)CO

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(CCNC(=O)CC[C@@H](CO)NC1=O)nn2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.4CC(C)C[C@H]1C(=O)N[C@@H](CCC(=O)NCCn2cc(nn2)C[C@@H](C(=O)N1)NC(=O)OCc3ccccc3)CO

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InChI

InChI 1.03InChI=1S/C26H37N7O6/c1-17(2)12-21-24(36)28-19(15-34)8-9-23(35)27-10-11-33-14-20(31-32-33)13-22(25(37)29-21)30-26(38)39-16-18-6-4-3-5-7-18/h3-7,14,17,19,21-22,34H,8-13,15-16H2,1-2H3,(H,27,35)(H,28,36)(H,29,37)(H,30,38)/t19-,21-,22-/m0/s1

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InChIKey

InChI 1.03SZXOIWBJCNDQNX-BVSLBCMMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate

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PDB entries

Showing all 1 items

PDB-5e0g:
1.20 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (17-mer) inhibitor

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