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- ChemComp-26L: (1R,2R)-N-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 26L
NameName: (1R,2R)-N-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine

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Chemical information

Composition
Formula: C22H23N5 / Number of atoms: 50 / Formula weight: 357.452 / Formal charge: 0
Others

4mbl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 26L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MBL
History
Create componentSep 2, 2013
Initial releaseSep 11, 2013
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 12.01n1c(ccn2ncc(c12)c4cc3ccccc3cc4)NC5CCCCC5N
CACTVS 3.385N[CH]1CCCC[CH]1Nc2ccn3ncc(c4ccc5ccccc5c4)c3n2
OpenEye OEToolkits 1.7.6c1ccc2cc(ccc2c1)c3cnn4c3nc(cc4)NC5CCCCC5N

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SMILES CANONICAL

CACTVS 3.385N[C@@H]1CCCC[C@H]1Nc2ccn3ncc(c4ccc5ccccc5c4)c3n2
OpenEye OEToolkits 1.7.6c1ccc2cc(ccc2c1)c3cnn4c3nc(cc4)N[C@@H]5CCCC[C@H]5N

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InChI

InChI 1.03InChI=1S/C22H23N5/c23-19-7-3-4-8-20(19)25-21-11-12-27-22(26-21)18(14-24-27)17-10-9-15-5-1-2-6-16(15)13-17/h1-2,5-6,9-14,19-20H,3-4,7-8,23H2,(H,25,26)/t19-,20-/m1/s1

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InChIKey

InChI 1.03LODPYXJMYAQIRB-WOJBJXKFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R)-N-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine
OpenEye OEToolkits 1.7.6(1R,2R)-N2-(3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1,2-diamine

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PDB entries

Showing all 1 items

PDB-4mbl:
Discovery of Pyrazolo[1,5a]pyrimidine-based Pim1 Inhibitors

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