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- ChemComp-1BJ: trans-4-{[4-(1H-indazol-1-yl)pyrimidin-2-yl]amino}cyclohexanol -

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Basic information

EntryDatabase: PDB chemical components / ID: 1BJ
NameName: trans-4-{[4-(1H-indazol-1-yl)pyrimidin-2-yl]amino}cyclohexanol

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Chemical information

Composition
Formula: C17H19N5O / Number of atoms: 42 / Formula weight: 309.366 / Formal charge: 0
Others

4hys

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1BJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HYS
History
Create componentNov 26, 2012
Initial releaseOct 30, 2013
External linksUniChem / ChemSpider / 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 12.01OC4CCC(Nc1nccc(n1)n3ncc2ccccc23)CC4
CACTVS 3.370O[CH]1CC[CH](CC1)Nc2nccc(n2)n3ncc4ccccc34
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cnn2c3ccnc(n3)NC4CCC(CC4)O

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SMILES CANONICAL

CACTVS 3.370O[C@@H]1CC[C@H](CC1)Nc2nccc(n2)n3ncc4ccccc34
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cnn2c3ccnc(n3)NC4CCC(CC4)O

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InChI

InChI 1.03InChI=1S/C17H19N5O/c23-14-7-5-13(6-8-14)20-17-18-10-9-16(21-17)22-15-4-2-1-3-12(15)11-19-22/h1-4,9-11,13-14,23H,5-8H2,(H,18,20,21)/t13-,14-

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InChIKey

InChI 1.03DPTBYUQHDCZBPL-HDJSIYSDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01trans-4-{[4-(1H-indazol-1-yl)pyrimidin-2-yl]amino}cyclohexanol
OpenEye OEToolkits 1.7.64-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexan-1-ol

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PDB entries

Showing all 1 items

PDB-4hys:
Crystal structure of JNK1 in complex with JIP1 peptide and 4-(4-Indazol-1-yl-pyrimidin-2-ylamino)-cyclohexan

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