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BioLiP

PDB CCD ID: 0R4
Number of entries in BioLiP: 1
Chemical formula: C33 H26 F N7 O2
InChI: InChI=1S/C33H26FN7O2/c1-20(42)38-25-8-3-5-22(18-25)28-14-15-29-32(39-28)41(31(40-29)27-9-4-16-36-30(27)35)26-12-10-21(11-13-26)19-37-33(43)23-6-2-7-24(34)17-23/h2-18H,19H2,1H3,(H2,35,36)(H,37,43)(H,38,42)
InChIKey: WFDHLKUQFQCHKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)Nc1cccc(c1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5ccc(cc5)CNC(=O)c6cccc(c6)F
ACDLabs 12.01Fc1cccc(c1)C(=O)NCc2ccc(cc2)n4c5nc(ccc5nc4c3cccnc3N)c6cccc(NC(=O)C)c6
CACTVS 3.370CC(=O)Nc1cccc(c1)c2ccc3nc(n(c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)c6cccnc6N
Name:N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide
ChEMBL: CHEMBL2177836
ZINC: ZINC000095579760
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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