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- ChemComp-QY6: (3R)-6'-chloro-1-(isoquinolin-4-yl)-2',3'-dihydro-1'H-spiro[piper... -

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Basic information

EntryDatabase: PDB chemical components / ID: QY6
NameName: (3R)-6'-chloro-1-(isoquinolin-4-yl)-2',3'-dihydro-1'H-spiro[piperidine-3,4'-quinolin]-2-one

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Chemical information

Composition
Formula: C22H20ClN3O / Number of atoms: 47 / Formula weight: 377.867 / Formal charge: 0
Others

7gkm

Type: non-polymer / PDB classification: HETAIN / Three letter code: QY6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GKM
History
Create componentAug 21, 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=C1N(CCCC11CCNc2ccc(Cl)cc21)c1cncc2ccccc21
CACTVS 3.385Clc1ccc2NCC[C]3(CCCN(C3=O)c4cncc5ccccc45)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3CCCC4(C3=O)CCNc5c4cc(cc5)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc2NCC[C@]3(CCCN(C3=O)c4cncc5ccccc45)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CCNc5c4cc(cc5)Cl

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InChI

InChI 1.06InChI=1S/C22H20ClN3O/c23-16-6-7-19-18(12-16)22(9-10-25-19)8-3-11-26(21(22)27)20-14-24-13-15-4-1-2-5-17(15)20/h1-2,4-7,12-14,25H,3,8-11H2/t22-/m1/s1

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InChIKey

InChI 1.06GMEVLWIDIJTOMX-JOCHJYFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-6'-chloro-1-(isoquinolin-4-yl)-2',3'-dihydro-1'H-spiro[piperidine-3,4'-quinolin]-2-one
OpenEye OEToolkits 2.0.7(4~{R})-6-chloranyl-1'-isoquinolin-4-yl-spiro[2,3-dihydro-1~{H}-quinoline-4,3'-piperidine]-2'-one

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PDB entries

Showing all 1 items

PDB-7gkm:
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 ALP-POS-e0fe77e5-13 (Mpro-P0950)

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