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- ChemComp-P04: 19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: P04
NameName: 19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one

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Chemical information

Composition
Formula: C19H21N7O / Number of atoms: 48 / Formula weight: 363.416 / Formal charge: 0
Others

3be9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P04 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BE9
History
Create componentNov 20, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C5Nc1cccc(c1)Nc3nc2c(cnn2c(n3)NC4CC4)CCCC5
CACTVS 3.341O=C1CCCCc2cnn3c(NC4CC4)nc(Nc5cccc(N1)c5)nc23
OpenEye OEToolkits 1.5.0c1cc2cc(c1)NC(=O)CCCCc3cnn4c3nc(nc4NC5CC5)N2

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SMILES CANONICAL

CACTVS 3.341O=C1CCCCc2cnn3c(NC4CC4)nc(Nc5cccc(N1)c5)nc23
OpenEye OEToolkits 1.5.0c1cc2cc(c1)NC(=O)CCCCc3cnn4c3nc(nc4NC5CC5)N2

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InChI

InChI 1.03InChI=1S/C19H21N7O/c27-16-7-2-1-4-12-11-20-26-17(12)24-18(25-19(26)23-13-8-9-13)22-15-6-3-5-14(10-15)21-16/h3,5-6,10-11,13H,1-2,4,7-9H2,(H,21,27)(H2,22,23,24,25)

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InChIKey

InChI 1.03HIJNSOUPEZHEMC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.0419-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one

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PDB entries

Showing all 1 items

PDB-3be9:
Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities

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