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BioLiP

PDB CCD ID: 3R0
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N9 O
InChI: InChI=1S/C19H21N9O/c1-29-13-3-6-28(7-4-13)19-20-5-2-16(27-19)26-17-8-14-15(11-21-17)25-18(24-14)12-9-22-23-10-12/h2,5,8-11,13H,3-4,6-7H2,1H3,(H,22,23)(H,24,25)(H,20,21,26,27)
InChIKey: CBLSWPLVIPVELR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O(C)C5CCN(c1nccc(n1)Nc3ncc2nc(nc2c3)c4cnnc4)CC5
OpenEye OEToolkits 1.7.6COC1CCN(CC1)c2nccc(n2)Nc3cc4c(cn3)[nH]c(n4)c5c[nH]nc5
CACTVS 3.385COC1CCN(CC1)c2nccc(Nc3cc4nc([nH]c4cn3)c5c[nH]nc5)n2
Name:N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]pyridin-6-amine
ChEMBL: CHEMBL3354185
ZINC: ZINC000219083123
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)(download the PDF file).
  • 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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