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- ChemComp-QQL: 4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: QQL
NameName: 4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide

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Chemical information

Composition
Formula: C24H33N5O6 / Number of atoms: 68 / Formula weight: 487.549 / Formal charge: 0
Others

8bga

Type: non-polymer / PDB classification: HETAIN / Three letter code: QQL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BGA
History
Create componentNov 11, 2022
Modify formulaMay 15, 2023
Initial releaseNov 8, 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 3.385COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC[N+]([O-])=O)C[CH]3CCNC3=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC[N+](=O)[O-])CC1CCNC1=O)NC(=O)c2cc3c([nH]2)cccc3OC

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SMILES CANONICAL

CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC[N+]([O-])=O)C[C@@H]3CCNC3=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@H](CC[N+](=O)[O-])C[C@@H]1CCNC1=O)NC(=O)c2cc3c([nH]2)cccc3OC

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InChI

InChI 1.06InChI=1S/C24H33N5O6/c1-14(2)11-19(28-24(32)20-13-17-18(27-20)5-4-6-21(17)35-3)23(31)26-16(8-10-29(33)34)12-15-7-9-25-22(15)30/h4-6,13-16,19,27H,7-12H2,1-3H3,(H,25,30)(H,26,31)(H,28,32)/t15-,16+,19-/m0/s1

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InChIKey

InChI 1.06FFTZSDWTZYJKTH-FCEWJHQRSA-N

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PDB entries

Showing all 1 items

PDB-8bga:
Structure of Mpro in complex with FGA146

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