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- ChemComp-RW9: 2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoqu... -

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Basic information

EntryDatabase: PDB chemical components / ID: RW9
NameName: 2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide

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Chemical information

Composition
Formula: C24H21ClN4O3 / Number of atoms: 53 / Formula weight: 448.902 / Formal charge: 0
Others

7gnc

Type: non-polymer / PDB classification: HETAIN / Three letter code: RW9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GNC
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 12.01CNC(=O)CN1CC2(CCN(C2=O)c2cncc3ccccc32)c2cc(Cl)ccc2C1=O
CACTVS 3.385CNC(=O)CN1C[C]2(CCN(C2=O)c3cncc4ccccc34)c5cc(Cl)ccc5C1=O
OpenEye OEToolkits 2.0.7CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl

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SMILES CANONICAL

CACTVS 3.385CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4ccccc34)c5cc(Cl)ccc5C1=O
OpenEye OEToolkits 2.0.7CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl

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InChI

InChI 1.06InChI=1S/C24H21ClN4O3/c1-26-21(30)13-28-14-24(19-10-16(25)6-7-18(19)22(28)31)8-9-29(23(24)32)20-12-27-11-15-4-2-3-5-17(15)20/h2-7,10-12H,8-9,13-14H2,1H3,(H,26,30)/t24-/m1/s1

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InChIKey

InChI 1.06ZIZXURDLSUGNHT-XMMPIXPASA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
OpenEye OEToolkits 2.0.72-[(4~{S})-6-chloranyl-1'-isoquinolin-4-yl-1,2'-bis(oxidanylidene)spiro[3~{H}-isoquinoline-4,3'-pyrrolidine]-2-yl]-~{N}-methyl-ethanamide

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PDB entries

Showing all 1 items

PDB-7gnc:
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-8bb691af-8 (Mpro-P2487)

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