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BioLiP

PDB CCD ID: 4YV
Number of entries in BioLiP: 1
Chemical formula: C21 H27 N7 O
InChI: InChI=1S/C21H27N7O/c1-29-16-7-10-27(11-8-16)21-22-9-6-19(26-21)25-20-12-18-17(13-23-20)24-14-28(18)15-4-2-3-5-15/h6,9,12-16H,2-5,7-8,10-11H2,1H3,(H,22,23,25,26)
InChIKey: HVRZVMCNHMWTOQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COC1CCN(CC1)c2nccc(n2)Nc3cc4c(cn3)ncn4C5CCCC5
ACDLabs 12.01C1CN(CCC1OC)c2nc(ccn2)Nc4cc3n(cnc3cn4)C5CCCC5
CACTVS 3.385COC1CCN(CC1)c2nccc(Nc3cc4n(cnc4cn3)C5CCCC5)n2
Name:1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-imidazo[4,5-c]pyridin-6-amine
ChEMBL: CHEMBL3734825
ZINC: ZINC000222165557
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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