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- ChemComp-RRD: (4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[(oxetan-3-yl)amino]-2-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: RRD
NameName: (4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[(oxetan-3-yl)amino]-2-oxoethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

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Chemical information

Composition
Formula: C24H21ClN4O4 / Number of atoms: 54 / Formula weight: 464.901 / Formal charge: 0
Others

7gn0

Type: non-polymer / PDB classification: HETAIN / Three letter code: RRD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GN0
History
Create componentAug 22, 2023
Initial releaseNov 8, 2023
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

ACDLabs 12.01O=C(CN1CC(C(=O)Nc2cncc3ccccc32)c2cc(Cl)ccc2C1=O)NC1COC1
CACTVS 3.385Clc1ccc2C(=O)N(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5COC5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC5COC5

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SMILES CANONICAL

CACTVS 3.385Clc1ccc2C(=O)N(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5COC5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC5COC5

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InChI

InChI 1.06InChI=1S/C24H21ClN4O4/c25-15-5-6-18-19(7-15)20(10-29(24(18)32)11-22(30)27-16-12-33-13-16)23(31)28-21-9-26-8-14-3-1-2-4-17(14)21/h1-9,16,20H,10-13H2,(H,27,30)(H,28,31)/t20-/m1/s1

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InChIKey

InChI 1.06BLCZQPHMPCEAIL-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[(oxetan-3-yl)amino]-2-oxoethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits 2.0.7(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-2-[2-(oxetan-3-ylamino)-2-oxidanylidene-ethyl]-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxamide

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PDB entries

Showing all 1 items

PDB-7gn0:
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-43f8f7d6-6 (Mpro-P2256)

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