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- ChemComp-QZ4: 4,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: QZ4
NameName: 4,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate

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Chemical information

Composition
Formula: C23H37F2N3O5 / Number of atoms: 70 / Formula weight: 473.554 / Formal charge: 0
Others

6vh2

Type: non-polymer / PDB classification: HETAIN / Three letter code: QZ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VH2
History
Create componentJan 15, 2020
Initial releaseAug 12, 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 12.01C(CC1CCCCC1)(C(NC(CC2C(=O)NCC2)CO)=O)NC(=O)OC3CCC(CC3)(F)F
CACTVS 3.385OC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)OC3CCC(F)(F)CC3
OpenEye OEToolkits 2.0.7C1CCC(CC1)CC(C(=O)NC(CC2CCNC2=O)CO)NC(=O)OC3CCC(CC3)(F)F

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SMILES CANONICAL

CACTVS 3.385OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OC3CCC(F)(F)CC3
OpenEye OEToolkits 2.0.7C1CCC(CC1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OC3CCC(CC3)(F)F

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InChI

InChI 1.03InChI=1S/C23H37F2N3O5/c24-23(25)9-6-18(7-10-23)33-22(32)28-19(12-15-4-2-1-3-5-15)21(31)27-17(14-29)13-16-8-11-26-20(16)30/h15-19,29H,1-14H2,(H,26,30)(H,27,31)(H,28,32)/t16-,17-,19-/m0/s1

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InChIKey

InChI 1.03WERUFESDSMNWQU-LNLFQRSKSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
OpenEye OEToolkits 2.0.7[4,4-bis(fluoranyl)cyclohexyl] ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate

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PDB entries

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PDB-6vh2:
2.26 A resolution structure of MERS 3CL protease in complex with inhibitor 7i

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