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- ChemComp-ZY6: 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZY6
NameName: 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine

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Chemical information

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

2wmx

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZY6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WMX
History
Create componentJul 3, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04n2cc1c(c(cnc1n2)c3ccccc3)N4CC(OCC4)CN
CACTVS 3.352NC[CH]1CN(CCO1)c2c3cn[nH]c3ncc2c4ccccc4
OpenEye OEToolkits 1.6.1c1ccc(cc1)c2cnc3c(c2N4CCOC(C4)CN)cn[nH]3

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SMILES CANONICAL

CACTVS 3.352NC[C@H]1CN(CCO1)c2c3cn[nH]c3ncc2c4ccccc4
OpenEye OEToolkits 1.6.1c1ccc(cc1)c2cnc3c(c2N4CCO[C@H](C4)CN)cn[nH]3

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InChI

InChI 1.03InChI=1S/C17H19N5O/c18-8-13-11-22(6-7-23-13)16-14(12-4-2-1-3-5-12)9-19-17-15(16)10-20-21-17/h1-5,9-10,13H,6-8,11,18H2,(H,19,20,21)/t13-/m0/s1

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InChIKey

InChI 1.03YBRZCAKSBYWZTC-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine
OpenEye OEToolkits 1.6.1[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine

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PDB entries

Showing all 1 items

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

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