SEQ2FUN

BioLiP

PDB CCD ID: JAK
Number of entries in BioLiP: 5
Chemical formula: C14 H17 N5
InChI: InChI=1S/C14H17N5/c1-9-18-12-8-17-14-11(4-7-16-14)13(12)19(9)10-2-5-15-6-3-10/h4,7-8,10,15H,2-3,5-6H2,1H3,(H,16,17)
InChIKey: XTQACRIFOIASKV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1nc2cnc3c(c2n1C4CCNCC4)cc[nH]3
CACTVS 3.370Cc1nc2cnc3[nH]ccc3c2n1C4CCNCC4
ACDLabs 12.01n4c1nccc1c2c(nc(n2C3CCNCC3)C)c4
Name:2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
ChEMBL: CHEMBL2159141
ZINC: ZINC000095577907
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).