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- ChemComp-MI1: 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: MI1
NameName: 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile
Synonyms: CP-690,550
Commentmedication, inhibitor*YM

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Chemical information

Composition
Formula: C16H20N6O / Number of atoms: 43 / Formula weight: 312.37 / Formal charge: 0
Others

3eyg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MI1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EYG
History
Create componentOct 24, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DailyMed / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04N#CCC(=O)N3CC(N(c1ncnc2c1ccn2)C)C(C)CC3
CACTVS 3.341C[CH]1CCN(C[CH]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
OpenEye OEToolkits 1.5.0CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
OpenEye OEToolkits 1.5.0C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N

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InChI

InChI 1.03InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1

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InChIKey

InChI 1.03UJLAWZDWDVHWOW-YPMHNXCESA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile
OpenEye OEToolkits 1.5.03-[(3R,4R)-4-methyl-3-(methyl-(7H-pyrrolo[3,2-e]pyrimidin-4-yl)amino)piperidin-1-yl]-3-oxo-propanenitrile

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PDB entries

Showing all 5 items

PDB-3eyg:
Crystal structures of JAK1 and JAK2 inhibitor complexes

PDB-3fup:
Crystal structures of JAK1 and JAK2 inhibitor complexes

PDB-3lxk:
Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6

PDB-3lxn:
Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6

PDB-4oti:
Crystal Structure of PRK1 Catalytic Domain in Complex with Tofacitinib

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