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- ChemComp-RZF: 2-[(3'S)-6-chloro-1'-(6-chloroisoquinolin-4-yl)-1,2'-dioxo-1H-spi... -

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Basic information

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

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Chemical information

Composition
Formula: C24H20Cl2N4O3 / Number of atoms: 53 / Formula weight: 483.347 / Formal charge: 0
Others

7gni

Type: non-polymer / PDB classification: HETAIN / Three letter code: RZF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GNI
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 12.01Clc1cc2c(cc1)cncc2N1CCC2(CN(CC(=O)NC)C(=O)c3ccc(Cl)cc32)C1=O
CACTVS 3.385CNC(=O)CN1C[C]2(CCN(C2=O)c3cncc4ccc(Cl)cc34)c5cc(Cl)ccc5C1=O
OpenEye OEToolkits 2.0.7CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl

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SMILES CANONICAL

CACTVS 3.385CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4ccc(Cl)cc34)c5cc(Cl)ccc5C1=O
OpenEye OEToolkits 2.0.7CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl

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InChI

InChI 1.06InChI=1S/C24H20Cl2N4O3/c1-27-21(31)12-29-13-24(19-9-16(26)4-5-17(19)22(29)32)6-7-30(23(24)33)20-11-28-10-14-2-3-15(25)8-18(14)20/h2-5,8-11H,6-7,12-13H2,1H3,(H,27,31)/t24-/m1/s1

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InChIKey

InChI 1.06JZJCSVMJFIAMQB-XMMPIXPASA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(3'S)-6-chloro-1'-(6-chloroisoquinolin-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'-(6-chloranylisoquinolin-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-7gni:
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 EDG-MED-b1ef7fe3-1 (Mpro-P2660)

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