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- ChemComp-5U8: 8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5U8
NameName: 8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C20H19FN6O / Number of atoms: 47 / Formula weight: 378.403 / Formal charge: 0
Others

5f3c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5U8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F3C
History
Create componentDec 2, 2015
Initial releaseJan 20, 2016
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

CACTVS 3.385CN(CCc1cnn(c1)c2nccc3C(=O)NC=Nc23)Cc4ccc(F)cc4
OpenEye OEToolkits 2.0.4CN(CCc1cnn(c1)c2c3c(ccn2)C(=O)NC=N3)Cc4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385CN(CCc1cnn(c1)c2nccc3C(=O)NC=Nc23)Cc4ccc(F)cc4
OpenEye OEToolkits 2.0.4CN(CCc1cnn(c1)c2c3c(ccn2)C(=O)NC=N3)Cc4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C20H19FN6O/c1-26(11-14-2-4-16(21)5-3-14)9-7-15-10-25-27(12-15)19-18-17(6-8-22-19)20(28)24-13-23-18/h2-6,8,10,12-13H,7,9,11H2,1H3,(H,23,24,28)

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InChIKey

InChI 1.03NLGUSOLKPNWPKR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.48-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-5f3c:
Crystal structure of human KDM4A in complex with compound 52d

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