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- ChemComp-KK6: 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: KK6
NameName: 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4H-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile

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Chemical information

Composition
Formula: C31H29FN6O3 / Number of atoms: 70 / Formula weight: 552.599 / Formal charge: 0
Others

7ce4

Type: non-polymer / PDB classification: HETAIN / Three letter code: KK6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CE4
History
Create componentJun 24, 2020
Initial releaseMay 12, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 3.385COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(F)c(c6)C#N)c2cc1OC
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(c(c6)C#N)F

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SMILES CANONICAL

CACTVS 3.385COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(F)c(c6)C#N)c2cc1OC
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(c(c6)C#N)F

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InChI

InChI 1.03InChI=1S/C31H29FN6O3/c1-40-28-14-24-26(15-29(28)41-2)34-19-35-30(24)36-11-9-20(10-12-36)17-37-18-21-5-3-4-6-27(21)38(31(37)39)23-7-8-25(32)22(13-23)16-33/h3-8,13-15,19-20H,9-12,17-18H2,1-2H3

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InChIKey

InChI 1.03STWRRCLLHUNQOS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ce4:
Tankyrase2 catalytic domain in complex with K-476

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