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- ChemComp-4UB: 3-PHENYL-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 4UB
NameName: 3-phenyl-6-(1H-pyrazol-4-yl)imidazo[1,2-A]pyrazine

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Chemical information

Composition
Formula: C15H11N5 / Number of atoms: 31 / Formula weight: 261.281 / Formal charge: 0
Others

2xf0

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4UB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XF0
History
Create componentMay 19, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04n3cc2ncc(c1ccccc1)n2cc3c4cnnc4
CACTVS 3.352[nH]1cc(cn1)c2cn3c(cn2)ncc3c4ccccc4
OpenEye OEToolkits 1.6.1c1ccc(cc1)c2cnc3n2cc(nc3)c4c[nH]nc4

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SMILES CANONICAL

CACTVS 3.352[nH]1cc(cn1)c2cn3c(cn2)ncc3c4ccccc4
OpenEye OEToolkits 1.6.1c1ccc(cc1)c2cnc3n2cc(nc3)c4c[nH]nc4

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InChI

InChI 1.03InChI=1S/C15H11N5/c1-2-4-11(5-3-1)14-8-17-15-9-16-13(10-20(14)15)12-6-18-19-7-12/h1-10H,(H,18,19)

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InChIKey

InChI 1.03YCLNNSSAFUQKBC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-phenyl-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazine
OpenEye OEToolkits 1.6.13-phenyl-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazine

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PDB entries

Showing all 1 items

PDB-2xf0:
Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors

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