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- ChemComp-1Q4: 4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 1Q4
NameName: 4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one

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Chemical information

Composition
Formula: C13H16N4O / Number of atoms: 34 / Formula weight: 244.292 / Formal charge: 0
Others

4k77

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1Q4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K77
History
Create componentApr 24, 2013
Initial releaseOct 2, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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 12.01O=C1c2ncnc(c2C=CN1)NC3CCCCC3
CACTVS 3.370O=C1NC=Cc2c(NC3CCCCC3)ncnc12
OpenEye OEToolkits 1.7.6c1nc2c(c(n1)NC3CCCCC3)C=CNC2=O

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SMILES CANONICAL

CACTVS 3.370O=C1NC=Cc2c(NC3CCCCC3)ncnc12
OpenEye OEToolkits 1.7.6c1nc2c(c(n1)NC3CCCCC3)C=CNC2=O

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InChI

InChI 1.03InChI=1S/C13H16N4O/c18-13-11-10(6-7-14-13)12(16-8-15-11)17-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,14,18)(H,15,16,17)

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InChIKey

InChI 1.03FCTPOQHJQPWBOI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one
OpenEye OEToolkits 1.7.64-(cyclohexylamino)-7H-pyrido[3,4-d]pyrimidin-8-one

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PDB entries

Showing all 1 items

PDB-4k77:
JAK1 kinase (JH1 domain) in complex with compound 6

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