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- ChemComp-H6L: ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: H6L
NameName: ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-4-nitro-benzamide

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Chemical information

Composition
Formula: C26H37N5O7 / Number of atoms: 75 / Formula weight: 531.601 / Formal charge: 0
Others

7dgi

4NB

VAL

LEU

ELF

Type: non-polymer / PDB classification: HETAIN / Three letter code: H6L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DGI / Subcomponent: 4NB, VAL, LEU, ELF
History
Create componentNov 19, 2020
Initial releaseNov 24, 2021
External linksUniChem / ChemSpider / 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)c1ccc(cc1)[N+]([O-])=O)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)c2ccc(cc2)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(cc1)[N+]([O-])=O)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)c2ccc(cc2)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C26H37N5O7/c1-15(2)12-21(25(35)28-19(14-32)13-18-6-5-11-27-23(18)33)29-26(36)22(16(3)4)30-24(34)17-7-9-20(10-8-17)31(37)38/h7-10,14-16,18-19,21-22H,5-6,11-13H2,1-4H3,(H,27,33)(H,28,35)(H,29,36)(H,30,34)/t18-,19-,21-,22-/m0/s1

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InChIKey

InChI 1.03UUOJCIYWLMPKQE-LGGPRVQUSA-N

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PDB entries

Showing all 1 items

PDB-7dgi:
The co-crystal structure of SARS-CoV-2 main protease with peptidomimetic inhibitor N-((S)-3-methyl-1-(((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopiperidin-3-yl)propan-2-yl)amino)pentan-2-yl)amino)-1-oxobutan-2-yl)-4-nitrobenzamide

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