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- ChemComp-TKS: 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TKS
NameName: 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate

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Chemical information

Composition
Formula: C27H40ClN3O5S / Number of atoms: 77 / Formula weight: 554.142 / Formal charge: 0
Others

6w5j

Type: non-polymer / PDB classification: HETAIN / Three letter code: TKS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W5J
History
Create componentMar 24, 2020
Initial releaseSep 30, 2020
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 12.01C1C(CCCC1)CC(C(NC(C(S)O)CC2C(=O)NCC2)=O)NC(=O)OCC(C)(C)c3cc(Cl)ccc3
CACTVS 3.385CC(C)(COC(=O)N[CH](CC1CCCCC1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)S)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.7CC(C)(COC(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)C(O)S)c3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.7CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S)c3cccc(c3)Cl

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InChI

InChI 1.03InChI=1S/C27H40ClN3O5S/c1-27(2,19-9-6-10-20(28)15-19)16-36-26(35)31-21(13-17-7-4-3-5-8-17)24(33)30-22(25(34)37)14-18-11-12-29-23(18)32/h6,9-10,15,17-18,21-22,25,34,37H,3-5,7-8,11-14,16H2,1-2H3,(H,29,32)(H,30,33)(H,31,35)/t18-,21-,22-,25+/m0/s1

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InChIKey

InChI 1.03MEDRHFREPGGTSN-OPQSODGTSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate
OpenEye OEToolkits 2.0.7[2-(3-chlorophenyl)-2-methyl-propyl] ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(1~{R},2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-1-sulfanyl-propan-2-yl]amino]propan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-6w5j:
1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 7d

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