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- ChemComp-V66: tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: V66
NameName: tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-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: C30H50N6O7 / Number of atoms: 93 / Formula weight: 606.754 / Formal charge: 0
Others

5dg6

BOC

5A6

GAU

ALC

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: V66 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DG6 / Subcomponent: BOC, 5A6, GAU, ALC
History
Create componentAug 31, 2015
Initial releaseFeb 10, 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

ACDLabs 12.01O=C(OC(C)(C)C)NC2C(=O)NC(CC1CCCCC1)C(NC(CCC(NCCCCCc3nnc(CC2)o3)=O)CO)=O
CACTVS 3.385CC(C)(C)OC(=O)N[CH]1CCc2oc(CCCCCNC(=O)CC[CH](CO)NC(=O)[CH](CC3CCCCC3)NC1=O)nn2
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)NC1CCc2nnc(o2)CCCCCNC(=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(CCCCCNC(=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)CCCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC1=O)CC3CCCCC3)CO

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InChI

InChI 1.03InChI=1S/C30H50N6O7/c1-30(2,3)43-29(41)34-22-14-16-26-36-35-25(42-26)12-8-5-9-17-31-24(38)15-13-21(19-37)32-28(40)23(33-27(22)39)18-20-10-6-4-7-11-20/h20-23,37H,4-19H2,1-3H3,(H,31,38)(H,32,40)(H,33,39)(H,34,41)/t21-,22-,23-/m0/s1

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InChIKey

InChI 1.03MQJMFPBPVUONNJ-VABKMULXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate
OpenEye OEToolkits 1.9.2tert-butyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-(hydroxymethyl)-8,13,16-tris(oxidanylidene)-23-oxa-7,12,15,21,22-pentazabicyclo[18.2.1]tricosa-1(22),20-dien-17-yl]carbamate

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PDB entries

Showing all 1 items

PDB-5dg6:
2.35A resolution structure of Norovirus 3CL protease in complex an oxadiazole-based, cell permeable macrocyclic (21-mer) inhibitor

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