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BioLiP

PDB CCD ID: R0J
Number of entries in BioLiP: 1
Chemical formula: C20 H18 Cl F3 N6 O
InChI: InChI=1S/C20H18ClF3N6O/c21-16-5-4-14-18(26-16)27-17(28(14)9-1-7-20(22,23)24)11-29-15-10-25-8-6-13(15)30(19(29)31)12-2-3-12/h4-6,8,10,12H,1-3,7,9,11H2
InChIKey: LFTDMBPFJHQLEH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5nc(Cl)ccc15
ACDLabs 12.01C(N3C(N(C1CC1)c2c3cncc2)=O)c5n(CCCC(F)(F)F)c4c(nc(Cl)cc4)n5
OpenEye OEToolkits 2.0.7c1cc(nc2c1n(c(n2)CN3c4cnccc4N(C3=O)C5CC5)CCCC(F)(F)F)Cl
Name:3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one
ChEMBL: CHEMBL4641189
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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