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- ChemComp-5IZ: (2S,3S)-3-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenep... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5IZ
NameName: (2S,3S)-3-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide

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Chemical information

Composition
Formula: C23H31N3O4 / Number of atoms: 61 / Formula weight: 413.51 / Formal charge: 0
Others

7wof

TCA

ILE

ELF

Type: peptide-like / PDB classification: HETAIN / Three letter code: 5IZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WOF / Subcomponent: TCA, ILE, ELF
History
Create componentFeb 2, 2022
Initial releaseApr 13, 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

CACTVS 3.385CC[CH](C)[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCCNC2=O)C=O
OpenEye OEToolkits 2.0.7CCC(C)C(C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C=Cc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O)NC(=O)/C=C/c2ccccc2

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InChI

InChI 1.03InChI=1S/C23H31N3O4/c1-3-16(2)21(26-20(28)12-11-17-8-5-4-6-9-17)23(30)25-19(15-27)14-18-10-7-13-24-22(18)29/h4-6,8-9,11-12,15-16,18-19,21H,3,7,10,13-14H2,1-2H3,(H,24,29)(H,25,30)(H,26,28)/b12-11+/t16-,18-,19-,21-/m0/s1

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InChIKey

InChI 1.03LLWUOBUNLOPRDK-VXUGWXBBSA-N

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PDB entries

Showing all 1 items

PDB-7wof:
SARS-CoV-2 3CLpro

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