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- ChemComp-7YI: benzyl [(1S)-1-cyclopropyl-2-{[(2S)-3-cyclopropyl-1-({(2S)-1-hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7YI
NameName: benzyl [(1S)-1-cyclopropyl-2-{[(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]amino}-2-oxoethyl]carbamate

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Chemical information

Composition
Formula: C26H36N4O6 / Number of atoms: 72 / Formula weight: 500.587 / Formal charge: 0
Others

7rvx

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7YI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RVX
History
Create componentAug 23, 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 12.01O=C(OCc1ccccc1)NC(C1CC1)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)CO
CACTVS 3.385OC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)[CH](NC(=O)OCc3ccccc3)C4CC4
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)NC(C2CC2)C(=O)NC(CC3CC3)C(=O)NC(CC4CCNC4=O)CO

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SMILES CANONICAL

CACTVS 3.385OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C4CC4
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)N[C@@H](C2CC2)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO

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InChI

InChI 1.03InChI=1S/C26H36N4O6/c31-14-20(13-19-10-11-27-23(19)32)28-24(33)21(12-16-6-7-16)29-25(34)22(18-8-9-18)30-26(35)36-15-17-4-2-1-3-5-17/h1-5,16,18-22,31H,6-15H2,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1

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InChIKey

InChI 1.03BSCNPZMWSUCVAP-CMOCDZPBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01benzyl [(1S)-1-cyclopropyl-2-{[(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]amino}-2-oxoethyl]carbamate
OpenEye OEToolkits 2.0.7(phenylmethyl) ~{N}-[(1~{S})-1-cyclopropyl-2-[[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-2-oxidanylidene-ethyl]carbamate

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PDB entries

Showing all 1 items

PDB-7rvx:
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI24

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