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MI1 : Summary
Code
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MI1
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One-letter code
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X
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Molecule name
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3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile
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Synonyms
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CP-690,550
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Systematic names
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Formula
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C16 H20 N6 O
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Formal charge
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0
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Molecular weight
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312.37 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
N#CCC(=O)N3CC(N(c1ncnc2c1ccn2)C)C(C)CC3 |
SMILES
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CACTVS |
3.341 |
C[CH]1CCN(C[CH]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N |
Canonical SMILES
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CACTVS |
3.341 |
C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N |
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IUPAC InChI | InChI=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 |
IUPAC InChI key | UJLAWZDWDVHWOW-YPMHNXCESA-N |
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wwPDB Information |
Atom count
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43 (23 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2008-10-24
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Last modified at
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2021-03-13
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Status
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Released
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Obsoleted
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Not Assigned
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