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- ChemComp-99W: (S)-N-((S)-1-imino-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 99W
NameName: (S)-N-((S)-1-imino-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-((2,4,6-trifluorophenyl)amino)acetamido)pentanamide
Synonyms: N-(2,4,6-trifluorophenyl)glycyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

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Chemical information

Composition
Formula: C21H28F3N5O3 / Number of atoms: 60 / Formula weight: 455.474 / Formal charge: 0
Others

7sgh

Type: non-polymer / PDB classification: HETAIN / Three letter code: 99W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SGH
History
Create componentOct 6, 2021
Initial releaseOct 5, 2022
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 12.01Fc1cc(F)cc(F)c1NCC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N
CACTVS 3.385CC(C)C[CH](NC(=O)CNc1c(F)cc(F)cc1F)C(=O)N[CH](C[CH]2CCNC2=O)C=N
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)CNc2c(cc(cc2F)F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)CNc1c(F)cc(F)cc1F)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N
OpenEye OEToolkits 2.0.7[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)CNc2c(cc(cc2F)F)F

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InChI

InChI 1.03InChI=1S/C21H28F3N5O3/c1-11(2)5-17(21(32)28-14(9-25)6-12-3-4-26-20(12)31)29-18(30)10-27-19-15(23)7-13(22)8-16(19)24/h7-9,11-12,14,17,25,27H,3-6,10H2,1-2H3,(H,26,31)(H,28,32)(H,29,30)/b25-9-/t12-,14-,17-/m0/s1

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InChIKey

InChI 1.03ZQILDLPZFYNMME-OGBZPUTOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2,4,6-trifluorophenyl)glycyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
OpenEye OEToolkits 2.0.7(2~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[2-[[2,4,6-tris(fluoranyl)phenyl]amino]ethanoylamino]pentanamide

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PDB entries

Showing all 1 items

PDB-7sgh:
SARS-CoV-2 Main Protease (Mpro) in Complex with ML124N

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