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- ChemComp-3XI: 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: 3XI
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]cyclohexanecarboxamide

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Chemical information

Composition
Formula: C26H44N4O5 / Number of atoms: 79 / Formula weight: 492.651 / Formal charge: 0
Others

7wo1

RXK

VAL

LEU

ELF

Type: peptide-like / PDB classification: HETAIN / Three letter code: 3XI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WO1 / Subcomponent: RXK, VAL, LEU, ELF
History
Create componentFeb 1, 2022
Modify component comp-IDFeb 2, 2022
Initial releaseApr 13, 2022
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385CC(C)C[CH](NC(=O)[CH](NC(=O)C1CCCCC1)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)C2CCCCC2

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C1CCCCC1)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)C2CCCCC2

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InChI

InChI 1.03InChI=1S/C26H44N4O5/c1-16(2)13-21(25(34)28-20(15-31)14-19-11-8-12-27-23(19)32)29-26(35)22(17(3)4)30-24(33)18-9-6-5-7-10-18/h15-22H,5-14H2,1-4H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)/t19-,20-,21-,22-/m0/s1

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InChIKey

InChI 1.03LOOFBLJETYWAIL-CMOCDZPBSA-N

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PDB entries

Showing all 1 items

PDB-7wo1:
Discovery of SARS-CoV-2 3CLpro peptidomimetic inhibitors through H41-specific protein-ligand interactions

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