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- ChemComp-P49: 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazolin... -

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Basic information

EntryDatabase: PDB chemical components / ID: P49
NameName: 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid

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Chemical information

Composition
Formula: C17H15N5O2 / Number of atoms: 39 / Formula weight: 321.333 / Formal charge: 0
Others

2wip

Type: non-polymer / Three letter code: P49 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WIP
History
Create componentMay 14, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(O)c2nn(c3c1nc(ncc1CCc23)Nc4ccccc4)C
CACTVS 3.352Cn1nc(C(O)=O)c2CCc3cnc(Nc4ccccc4)nc3c12
OpenEye OEToolkits 1.6.1Cn1c-2c(c(n1)C(=O)O)CCc3c2nc(nc3)Nc4ccccc4

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SMILES CANONICAL

CACTVS 3.352Cn1nc(C(O)=O)c2CCc3cnc(Nc4ccccc4)nc3c12
OpenEye OEToolkits 1.6.1Cn1c-2c(c(n1)C(=O)O)CCc3c2nc(nc3)Nc4ccccc4

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InChI

InChI 1.03InChI=1S/C17H15N5O2/c1-22-15-12(14(21-22)16(23)24)8-7-10-9-18-17(20-13(10)15)19-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,23,24)(H,18,19,20)

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InChIKey

InChI 1.03ZOBRPBVIEUWYJR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
OpenEye OEToolkits 1.6.11-methyl-8-phenylazanyl-4,5-dihydropyrimido[5,4-g]indazole-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2wip:
STRUCTURE OF CDK2-CYCLIN A COMPLEXED WITH 8-ANILINO-1-METHYL-4,5-DIHYDRO- 1H-PYRAZOLO[4,3-H] QUINAZOLINE-3-CARBOXYLIC ACID

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