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- ChemComp-M9X: tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(cyclopropylami... -

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Basic information

EntryDatabase: PDB chemical components / ID: M9X
NameName: tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2- ...Name: tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Synonyms: tert-butyl (1-((S)-3-cyclopropyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate; MG-97 ...Synonyms: tert-butyl (1-((S)-3-cyclopropyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate; MG-97 inhibitor (covalently bound to protein)

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Chemical information

Composition
Formula: C27H39N5O7 / Number of atoms: 78 / Formula weight: 545.628 / Formal charge: 0
Others

8aiu

Type: non-polymer / PDB classification: HETAIN / Three letter code: M9X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AIU
History
Create componentJul 27, 2022
Modify synonymsAug 14, 2022
Initial releaseAug 16, 2023
Modify descriptorSep 23, 2023
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

CACTVS 3.385CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NC4CC4)C1=O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1=CC=CN(C1=O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)NC4CC4)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NC4CC4)C1=O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)NC4CC4)O

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InChI

InChI 1.06InChI=1S/C27H39N5O7/c1-27(2,3)39-26(38)31-18-5-4-12-32(25(18)37)20(13-15-6-7-15)23(35)30-19(14-16-10-11-28-22(16)34)21(33)24(36)29-17-8-9-17/h4-5,12,15-17,19-21,33H,6-11,13-14H2,1-3H3,(H,28,34)(H,29,36)(H,30,35)(H,31,38)/t16-,19-,20-,21+/m0/s1

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InChIKey

InChI 1.06AQQKBKPJQNKDPI-LRGNLBRXSA-N

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PDB entries

Showing all 1 items

PDB-8aiu:
Mpro of SARS COV-2 in complex with the MG-97 inhibitor

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