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- ChemComp-3ZR: diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohex... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3ZR
NameName: diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate

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Chemical information

Composition
Formula: C28H39ClN3O8P / Number of atoms: 80 / Formula weight: 612.051 / Formal charge: 0
Others

4xbb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3ZR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XBB
History
Create componentDec 18, 2014
Initial releaseMar 25, 2015
External linksUniChem / ChemSpider / PubChem / 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=C1N=CC=C1CC(NC(=O)C(NC(=O)OCc2cccc(Cl)c2)CC3CCCCC3)C(O)P(=O)(OCC)OCC
CACTVS 3.385CCO[P](=O)(OCC)[CH](O)[CH](CC1=CC=NC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3
OpenEye OEToolkits 1.9.2CCOP(=O)(C(C(CC1=CC=NC1=O)NC(=O)C(CC2CCCCC2)NC(=O)OCc3cccc(c3)Cl)O)OCC

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SMILES CANONICAL

CACTVS 3.385CCO[P](=O)(OCC)[C@@H](O)[C@H](CC1=CC=NC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3
OpenEye OEToolkits 1.9.2CCOP(=O)([C@H]([C@H](CC1=CC=NC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(c3)Cl)O)OCC

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InChI

InChI 1.03InChI=1S/C28H39ClN3O8P/c1-3-39-41(37,40-4-2)27(35)24(17-21-13-14-30-25(21)33)31-26(34)23(16-19-9-6-5-7-10-19)32-28(36)38-18-20-11-8-12-22(29)15-20/h8,11-15,19,23-24,27,35H,3-7,9-10,16-18H2,1-2H3,(H,31,34)(H,32,36)/t23-,24-,27?/m0/s1

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InChIKey

InChI 1.03MWLFTRMZFWFMSR-HFKGTQBBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate
OpenEye OEToolkits 1.9.2(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(1R,2S)-1-diethoxyphosphoryl-1-oxidanyl-3-(2-oxidanylidenepyrrol-3-yl)propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-4xbb:
1.85A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate

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