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- ChemComp-REB: [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: REB
NameName: [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile

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Chemical information

Composition
Formula: C18H17N7 / Number of atoms: 42 / Formula weight: 331.374 / Formal charge: 0
Others

3op5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: REB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OP5
History
Create componentSep 1, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / 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 12.01N#CCc1ccc(cc1)Nc4nc(Nc2nnc(c2)C3CC3)ccn4
CACTVS 3.370N#CCc1ccc(Nc2nccc(Nc3cc([nH]n3)C4CC4)n2)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1CC#N)Nc2nccc(n2)Nc3cc([nH]n3)C4CC4

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SMILES CANONICAL

CACTVS 3.370N#CCc1ccc(Nc2nccc(Nc3cc([nH]n3)C4CC4)n2)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1CC#N)Nc2nccc(n2)Nc3cc([nH]n3)C4CC4

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InChI

InChI 1.03InChI=1S/C18H17N7/c19-9-7-12-1-5-14(6-2-12)21-18-20-10-8-16(23-18)22-17-11-15(24-25-17)13-3-4-13/h1-2,5-6,8,10-11,13H,3-4,7H2,(H3,20,21,22,23,24,25)

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InChIKey

InChI 1.03YRRRHSNOXWKVDL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile
OpenEye OEToolkits 1.7.02-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile

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PDB entries

Showing all 2 items

PDB-3op5:
Human vaccinia-related kinase 1

PDB-9fet:
Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to JA-47

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