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- ChemComp-40I: N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 40I
NameName: N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S}-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]furan-2-carboxamide

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Chemical information

Composition
Formula: C24H36N4O6 / Number of atoms: 70 / Formula weight: 476.566 / Formal charge: 0
Others

7wo2

FOA

VAL

LEU

ELF

Type: peptide-like / PDB classification: HETAIN / Three letter code: 40I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WO2 / Subcomponent: FOA, VAL, LEU, ELF
History
Create componentFeb 1, 2022
Modify component comp-IDFeb 2, 2022
Initial releaseDec 28, 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(C)C[CH](NC(=O)[CH](NC(=O)c1occc1)C(C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C(C(C)C)NC(=O)c2ccco2

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1occc1)C(C)C)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O)NC(=O)[C@H](C(C)C)NC(=O)c2ccco2

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InChI

InChI 1.03InChI=1S/C24H36N4O6/c1-14(2)11-18(22(31)26-17(13-29)12-16-7-5-9-25-21(16)30)27-24(33)20(15(3)4)28-23(32)19-8-6-10-34-19/h6,8,10,13-18,20H,5,7,9,11-12H2,1-4H3,(H,25,30)(H,26,31)(H,27,33)(H,28,32)/t16-,17-,18-,20-/m0/s1

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InChIKey

InChI 1.03BLZXYDNCPITFHC-JPLJXNOCSA-N

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PDB entries

Showing all 1 items

PDB-7wo2:
SARS-CoV-2 3CLPro Peptidomimetic Inhibitor TPM5

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