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- ChemComp-800: N-(1H-indole-2-carbonyl)-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxop... -

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Basic information

EntryDatabase: PDB chemical components / ID: 800
NameName: N-(1H-indole-2-carbonyl)-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

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Chemical information

Composition
Formula: C27H39N5O5 / Number of atoms: 76 / Formula weight: 513.629 / Formal charge: 0
Others

7rw1

Type: non-polymer / PDB classification: HETAIN / Three letter code: 800 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RW1
History
Create componentAug 24, 2021
Initial releaseJul 20, 2022
External linksUniChem / ChemSpider / 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

ACDLabs 12.01CC(C)C(NC(=O)c1cc2ccccc2[NH]1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)CO
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](NC(=O)c1[nH]c2ccccc2c1)C(C)C)C(=O)N[CH](CO)C[CH]3CCNC3=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C(C)C)NC(=O)c2cc3ccccc3[nH]2

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1[nH]c2ccccc2c1)C(C)C)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)[C@H](C(C)C)NC(=O)c2cc3ccccc3[nH]2

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InChI

InChI 1.03InChI=1S/C27H39N5O5/c1-15(2)11-21(25(35)29-19(14-33)12-18-9-10-28-24(18)34)31-27(37)23(16(3)4)32-26(36)22-13-17-7-5-6-8-20(17)30-22/h5-8,13,15-16,18-19,21,23,30,33H,9-12,14H2,1-4H3,(H,28,34)(H,29,35)(H,31,37)(H,32,36)/t18-,19-,21-,23-/m0/s1

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InChIKey

InChI 1.03XLMZOOXPIUOPPM-YDWJEQILSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(1H-indole-2-carbonyl)-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
OpenEye OEToolkits 2.0.7~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-1~{H}-indole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-7rw1:
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI28

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