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- ChemComp-VKQ: 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: VKQ
NameName: 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide

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Chemical information

Composition
Formula: C23H27N5O2 / Number of atoms: 57 / Formula weight: 405.493 / Formal charge: 0
Others

7ont

Type: non-polymer / PDB classification: HETAIN / Three letter code: VKQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ONT
History
Create componentMay 26, 2021
Initial releaseSep 15, 2021
External linksUniChem / ChemSpider / ChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCC1=Cc2ccc(CN3CCN(CC3)c4ccc(nc4)C(=O)NC)cc2NC1=O
OpenEye OEToolkits 2.0.7CCC1=Cc2ccc(cc2NC1=O)CN3CCN(CC3)c4ccc(nc4)C(=O)NC

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SMILES CANONICAL

CACTVS 3.385CCC1=Cc2ccc(CN3CCN(CC3)c4ccc(nc4)C(=O)NC)cc2NC1=O
OpenEye OEToolkits 2.0.7CCC1=Cc2ccc(cc2NC1=O)CN3CCN(CC3)c4ccc(nc4)C(=O)NC

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InChI

InChI 1.03InChI=1S/C23H27N5O2/c1-3-17-13-18-5-4-16(12-21(18)26-22(17)29)15-27-8-10-28(11-9-27)19-6-7-20(25-14-19)23(30)24-2/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,24,30)(H,26,29)

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InChIKey

InChI 1.03CEIZJAXIHJZKRG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ont:
PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22)

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