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- ChemComp-2SC: (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2SC
NameName: (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol

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Chemical information

Composition
Formula: C19H17N5O / Number of atoms: 42 / Formula weight: 331.371 / Formal charge: 0
Others

2r3o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2SC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2R3O
History
Create componentSep 20, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / DrugBank / Nikkaji / PubChem / 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 10.04n1c(cc(n2ncc(c12)CO)NCc3cccnc3)c4ccccc4
CACTVS 3.341OCc1cnn2c(NCc3cccnc3)cc(nc12)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc(n3c(n2)c(cn3)CO)NCc4cccnc4

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SMILES CANONICAL

CACTVS 3.341OCc1cnn2c(NCc3cccnc3)cc(nc12)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc(n3c(n2)c(cn3)CO)NCc4cccnc4

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InChI

InChI 1.03InChI=1S/C19H17N5O/c25-13-16-12-22-24-18(21-11-14-5-4-8-20-10-14)9-17(23-19(16)24)15-6-2-1-3-7-15/h1-10,12,21,25H,11,13H2

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InChIKey

InChI 1.03RBLKWWBHDUBPFN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{5-phenyl-7-[(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl}methanol
OpenEye OEToolkits 1.5.0[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanol

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PDB entries

Showing all 1 items

PDB-2r3o:
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor

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