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- ChemComp-RLD: 2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: RLD
NameName: 2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one

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Chemical information

Composition
Formula: C24H22N4O2 / Number of atoms: 52 / Formula weight: 398.457 / Formal charge: 0
Others

6vt7
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: RLD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VT7
History
Create componentFeb 14, 2020
Initial releaseMar 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 12.01C5CCN(C(c4ccc3c(nc(c2ccc1C(=O)N(C=Cc1c2)C)cn3)c4)=O)CC5
CACTVS 3.385CN1C=Cc2cc(ccc2C1=O)c3cnc4ccc(cc4n3)C(=O)N5CCCCC5
OpenEye OEToolkits 2.0.7CN1C=Cc2cc(ccc2C1=O)c3cnc4ccc(cc4n3)C(=O)N5CCCCC5

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SMILES CANONICAL

CACTVS 3.385CN1C=Cc2cc(ccc2C1=O)c3cnc4ccc(cc4n3)C(=O)N5CCCCC5
OpenEye OEToolkits 2.0.7CN1C=Cc2cc(ccc2C1=O)c3cnc4ccc(cc4n3)C(=O)N5CCCCC5

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InChI

InChI 1.03InChI=1S/C24H22N4O2/c1-27-12-9-16-13-17(5-7-19(16)24(27)30)22-15-25-20-8-6-18(14-21(20)26-22)23(29)28-10-3-2-4-11-28/h5-9,12-15H,2-4,10-11H2,1H3

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InChIKey

InChI 1.03URHPFANOQLIROT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one
OpenEye OEToolkits 2.0.72-methyl-6-(7-piperidin-1-ylcarbonylquinoxalin-2-yl)isoquinolin-1-one

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PDB-8cwl:
Cryo-EM structure of Human 15-PGDH in complex with small molecule SW222746

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