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- ChemComp-QH0: (phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-nitro-1-[(3R)-2-oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: QH0
NameName: (phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-nitro-1-[(3R)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate

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Chemical information

Composition
Formula: C22H32N4O6 / Number of atoms: 64 / Formula weight: 448.513 / Formal charge: 0
Others

8bdh
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: QH0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BDH
History
Create componentOct 31, 2022
Modify formulaNov 1, 2022
Initial releaseNov 8, 2023
Other modificationJan 16, 2024
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[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC[N+]([O-])=O)C[CH]2CCNC2=O
OpenEye OEToolkits 3.1.0.0CC(C)CC(C(=O)NC(CC[N+](=O)[O-])CC1CCNC1=O)NC(=O)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC[N+]([O-])=O)C[C@H]2CCNC2=O
OpenEye OEToolkits 3.1.0.0CC(C)C[C@@H](C(=O)N[C@H](CC[N+](=O)[O-])C[C@H]1CCNC1=O)NC(=O)OCc2ccccc2

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InChI

InChI 1.06InChI=1S/C22H32N4O6/c1-15(2)12-19(25-22(29)32-14-16-6-4-3-5-7-16)21(28)24-18(9-11-26(30)31)13-17-8-10-23-20(17)27/h3-7,15,17-19H,8-14H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t17-,18-,19+/m1/s1

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InChIKey

InChI 1.06AHDULYSHSMKYBB-QRVBRYPASA-N

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PDB entries

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PDB-8bgd:
Structure of Mpro from SARS-CoV-2 in complex with FGA147

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