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BioLiP

PDB CCD ID: MI1
Number of entries in BioLiP: 6
Chemical formula: C16 H20 N6 O
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
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N
CACTVS 3.341C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
OpenEye OEToolkits 1.5.0CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N
CACTVS 3.341C[CH]1CCN(C[CH]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
ACDLabs 10.04N#CCC(=O)N3CC(N(c1ncnc2c1ccn2)C)C(C)CC3
Name:3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile;
CP-690,550
ChEMBL: CHEMBL221959
DrugBank: DB08895
ZINC: ZINC000003818808
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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