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- ChemComp-5LJ: (phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5LJ
NameName: (phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate

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BIRD information

TypePolypeptide / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C33H49N7O6 / Number of atoms: 95 / Formula weight: 639.785 / Formal charge: 0
Others

5e0j

PHQ

5LF

ALC

GAU

Type: peptide-like / PDB classification: ATOMP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E0J / Subcomponent: PHQ, 5LF, ALC, GAU
History
Create componentOct 19, 2015
Initial releaseMay 4, 2016
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

CACTVS 3.385OC[CH]1CCC(=O)NCCCCCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=O)N[CH](CC4CCCCC4)C(=O)N1)nn2
OpenEye OEToolkits 2.0.4c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCCCCCNC(=O)CCC(NC(=O)C(NC2=O)CC4CCCCC4)CO

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SMILES CANONICAL

CACTVS 3.385OC[C@@H]1CCC(=O)NCCCCCCn2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2
OpenEye OEToolkits 2.0.4c1ccc(cc1)COC(=O)N[C@H]2Cc3cn(nn3)CCCCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC2=O)CC4CCCCC4)CO

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InChI

InChI 1.03InChI=1S/C33H49N7O6/c41-22-26-15-16-30(42)34-17-9-1-2-10-18-40-21-27(38-39-40)20-29(37-33(45)46-23-25-13-7-4-8-14-25)32(44)36-28(31(43)35-26)19-24-11-5-3-6-12-24/h4,7-8,13-14,21,24,26,28-29,41H,1-3,5-6,9-12,15-20,22-23H2,(H,34,42)(H,35,43)(H,36,44)(H,37,45)/t26-,28-,29-/m0/s1

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InChIKey

InChI 1.03ITOVOSDUKDWVAY-ZXRKZBAXSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate

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PDB entries

Showing all 1 items

PDB-5e0j:
1.20 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (21-mer) inhibitor

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