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- ChemComp-ZYW: 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]... -

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Basic information

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

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Chemical information

Composition
Formula: C11H14BrN5O / Number of atoms: 32 / Formula weight: 312.166 / Formal charge: 0
Others

2wmw

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZYW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WMW
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 10.04Brc1cnc3c(c1N2CC(OCC2)CN)cnn3
CACTVS 3.352NC[CH]1CN(CCO1)c2c(Br)cnc3[nH]ncc23
OpenEye OEToolkits 1.6.1c1c2c(c(cnc2[nH]n1)Br)N3CCOC(C3)CN

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SMILES CANONICAL

CACTVS 3.352NC[C@H]1CN(CCO1)c2c(Br)cnc3[nH]ncc23
OpenEye OEToolkits 1.6.1c1c2c(c(cnc2[nH]n1)Br)N3CCO[C@H](C3)CN

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InChI

InChI 1.03InChI=1S/C11H14BrN5O/c12-9-5-14-11-8(4-15-16-11)10(9)17-1-2-18-7(3-13)6-17/h4-5,7H,1-3,6,13H2,(H,14,15,16)/t7-/m0/s1

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InChIKey

InChI 1.03BJUBFXSKTBULRW-ZETCQYMHSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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