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- ChemComp-VH5: 2-chloranyl-4-[[4-(4-methylpiperazin-1-yl)-2-oxidanylidene-1H-qui... -

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Basic information

EntryDatabase: PDB chemical components / ID: VH5
NameName: 2-chloranyl-4-[[4-(4-methylpiperazin-1-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile

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Chemical information

Composition
Formula: C20H19ClN6O / Number of atoms: 47 / Formula weight: 394.857 / Formal charge: 0
Others

7okf

Type: non-polymer / PDB classification: HETAIN / Three letter code: VH5 / Model coordinates PDB-ID: 7OKF
History
Create componentMay 18, 2021
Initial releaseDec 8, 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 3.385CN1CCN(CC1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23
OpenEye OEToolkits 2.0.7CN1CCN(CC1)C2=CC(=O)Nc3c2cc(cc3)Nc4ccnc(c4C#N)Cl

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23
OpenEye OEToolkits 2.0.7CN1CCN(CC1)C2=CC(=O)Nc3c2cc(cc3)Nc4ccnc(c4C#N)Cl

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InChI

InChI 1.03InChI=1S/C20H19ClN6O/c1-26-6-8-27(9-7-26)18-11-19(28)25-16-3-2-13(10-14(16)18)24-17-4-5-23-20(21)15(17)12-22/h2-5,10-11H,6-9H2,1H3,(H,23,24)(H,25,28)

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InChIKey

InChI 1.03SYEISTIQVVVHKQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7okf:
Crystal structure of human BCL6 BTB domain in complex with compound 8c

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