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- ChemComp-4YM: ethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1H... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4YM
NameName: ethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

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Chemical information

Composition
Formula: C21H22N6O3 / Number of atoms: 52 / Formula weight: 406.438 / Formal charge: 0
Others

2y4m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4YM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y4M
History
Create componentJun 6, 2011
Other modificationJun 14, 2011
Modify descriptorSep 23, 2023
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

CACTVS 3.385CCOC(=O)c1cnc2[nH]nc(c3cccc(c3)C#N)c2c1N4CCO[CH](CN)C4
OpenEye OEToolkits 2.0.7CCOC(=O)c1cnc2c(c1N3CCOC(C3)CN)c(n[nH]2)c4cccc(c4)C#N

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1cnc2[nH]nc(c3cccc(c3)C#N)c2c1N4CCO[C@H](CN)C4
OpenEye OEToolkits 2.0.7CCOC(=O)c1cnc2c(c1N3CCO[C@@H](C3)CN)c(n[nH]2)c4cccc(c4)C#N

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InChI

InChI 1.06InChI=1S/C21H22N6O3/c1-2-29-21(28)16-11-24-20-17(19(16)27-6-7-30-15(10-23)12-27)18(25-26-20)14-5-3-4-13(8-14)9-22/h3-5,8,11,15H,2,6-7,10,12,23H2,1H3,(H,24,25,26)/t15-/m1/s1

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InChIKey

InChI 1.06XEAFNJRJCDEJPR-OAHLLOKOSA-N

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PDB entries

Showing all 1 items

PDB-2ym4:
Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors

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