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- ChemComp-L3F: (phenylmethyl) N-[(2S)-3-methyl-1-oxidanylidene-1-[[(2S)-1-oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: L3F
NameName: (phenylmethyl) N-[(2S)-3-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate
Synonyms: benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate; calpain inhibitor III

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Chemical information

Composition
Formula: C22H28N2O4 / Number of atoms: 56 / Formula weight: 384.469 / Formal charge: 0
Others

8a4x

Type: non-polymer / PDB classification: HETAIN / Three letter code: L3F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A4X
History
Create componentJun 14, 2022
Modify leaving atom flagJun 14, 2022
Modify descriptorAug 22, 2022
Initial releaseJul 5, 2023
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CO)Cc2ccccc2
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NC(Cc1ccccc1)CO)NC(=O)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cc2ccccc2
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)CO)NC(=O)OCc2ccccc2

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InChI

InChI 1.06InChI=1S/C22H28N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,16,19-20,25H,13-15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1

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InChIKey

InChI 1.06VLFHBNSJHLMKMM-PMACEKPBSA-N

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PDB entries

Showing all 1 items

PDB-8a4x:
Crystal structure of human Cathepsin L with covalently bound Calpain inhibitor III

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