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- ChemComp-V64: tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: V64
NameName: tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C29H48N6O7 / Number of atoms: 90 / Formula weight: 592.727 / Formal charge: 0
Others

5dgj

BOC

5AR

GAU

ALC

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: V64 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DGJ / Subcomponent: BOC, 5AR, GAU, ALC
History
Create componentAug 31, 2015
Initial releaseFeb 10, 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

ACDLabs 12.01O=C(OC(C)(C)C)NC1C(=O)NC(C(NC(CCC(NCCCCc2nnc(CC1)o2)=O)CO)=O)CC3CCCCC3
CACTVS 3.385CC(C)(C)OC(=O)N[CH]1CCc2oc(CCCCNC(=O)CC[CH](CO)NC(=O)[CH](CC3CCCCC3)NC1=O)nn2
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)NC1CCc2nnc(o2)CCCCNC(=O)CCC(NC(=O)C(NC1=O)CC3CCCCC3)CO

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)N[C@H]1CCc2oc(CCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC3CCCCC3)NC1=O)nn2
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)N[C@H]1CCc2nnc(o2)CCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC1=O)CC3CCCCC3)CO

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InChI

InChI 1.03InChI=1S/C29H48N6O7/c1-29(2,3)42-28(40)33-21-13-15-25-35-34-24(41-25)11-7-8-16-30-23(37)14-12-20(18-36)31-27(39)22(32-26(21)38)17-19-9-5-4-6-10-19/h19-22,36H,4-18H2,1-3H3,(H,30,37)(H,31,39)(H,32,38)(H,33,40)/t20-,21-,22-/m0/s1

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InChIKey

InChI 1.03GGHACTZVDKMERX-FKBYEOEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate
OpenEye OEToolkits 1.9.2tert-butyl N-[(10S,13S,16S)-13-(cyclohexylmethyl)-10-(hydroxymethyl)-7,12,15-tris(oxidanylidene)-22-oxa-6,11,14,20,21-pentazabicyclo[17.2.1]docosa-1(21),19-dien-16-yl]carbamate

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PDB entries

Showing all 1 items

PDB-5dgj:
1.0A resolution structure of Norovirus 3CL protease in complex an oxadiazole-based, cell permeable macrocyclic (20-mer) inhibitor

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