Chemical Components in the PDB

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MI1 : Summary

Code

MI1

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile
OpenEye OEToolkits 1.5.0 3-[(3R,4R)-4-methyl-3-(methyl-(7H-pyrrolo[3,2-e]pyrimidin-4-yl)amino)piperidin-1-yl]-3-oxo-propanenitrile

Formula

C16 H20 N6 O

Formal charge

0

Molecular weight

312.37 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#CCC(=O)N3CC(N(c1ncnc2c1ccn2)C)C(C)CC3
SMILES CACTVS 3.341 C[CH]1CCN(C[CH]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
SMILES OpenEye OEToolkits 1.5.0 CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N
Canonical SMILES CACTVS 3.341 C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N

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
MI1

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned