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BioLiP

PDB CCD ID: 5JG
Number of entries in BioLiP: 4
Chemical formula: C20 H23 Cl F N5 O2
InChI: InChI=1S/C20H23ClFN5O2/c1-28-15-7-12(14(22)8-16(15)29-2)19-26-18-17(13(21)10-25-20(18)27-19)24-9-11-3-5-23-6-4-11/h7-8,10-11,23H,3-6,9H2,1-2H3,(H2,24,25,26,27)
InChIKey: IRGAIDAWHGYOKD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(F)c(cc1OC)c2[nH]c3ncc(Cl)c(NCC4CCNCC4)c3n2
OpenEye OEToolkits 1.9.2COc1cc(c(cc1OC)F)c2[nH]c3c(n2)c(c(cn3)Cl)NCC4CCNCC4
ACDLabs 12.01COc4c(cc(c(c1nc2c(n1)ncc(c2NCC3CCNCC3)Cl)c4)F)OC
Name:6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine
ChEMBL: CHEMBL3746463
ZINC: ZINC000263620567
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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