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- ChemComp-YM3: ETHYL 4-(2-(AMINOMETHYL)MORPHOLINO)-1H-PYRAZOLO[3,4-B]PYRIDINE-5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: YM3
NameName: ethyl 4-(2-(aminomethyl)morpholino)-1H-pyrazolo[3,4-B]pyridine-5-carboxylate

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Chemical information

Composition
Formula: C14H19N5O3 / Number of atoms: 41 / Formula weight: 305.332 / Formal charge: 0
Others

2ym3

Type: non-polymer / PDB classification: HETAIN / Three letter code: YM3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YM3
History
Create componentJun 6, 2011
Modify descriptorSep 5, 2014
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 12.01O=C(OCC)c1c(c2cnnc2nc1)N3CC(OCC3)CN
CACTVS 3.385CCOC(=O)c1cnc2[nH]ncc2c1N3CCO[CH](CN)C3
OpenEye OEToolkits 1.9.2CCOC(=O)c1cnc2c(c1N3CCOC(C3)CN)cn[nH]2

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1cnc2[nH]ncc2c1N3CCO[C@@H](CN)C3
OpenEye OEToolkits 1.9.2CCOC(=O)c1cnc2c(c1N3CCO[C@H](C3)CN)cn[nH]2

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InChI

InChI 1.03InChI=1S/C14H19N5O3/c1-2-21-14(20)11-6-16-13-10(7-17-18-13)12(11)19-3-4-22-9(5-15)8-19/h6-7,9H,2-5,8,15H2,1H3,(H,16,17,18)/t9-/m0/s1

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InChIKey

InChI 1.03RCMLOOJGYJFCJA-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 4-[(2S)-2-(aminomethyl)morpholin-4-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
OpenEye OEToolkits 1.9.2ethyl 4-[(2S)-2-(aminomethyl)morpholin-4-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

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PDB entries

Showing all 1 items

PDB-2ym3:
Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors

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