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BioLiP

PDB CCD ID: EF3
Number of entries in BioLiP: 2
Chemical formula: C23 H27 F3 N6 O
InChI: InChI=1S/C23H27F3N6O/c1-30-7-9-32(10-8-30)6-3-11-33-21-5-4-16(12-17(21)23(24,25)26)18-13-20-22(19(14-27)29-18)28-15-31(20)2/h4-5,12-15,27H,3,6-11H2,1-2H3/b27-14+
InChIKey: MZJARPQAOGJEES-MZJWZYIUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0[H]/N=C/c1c2c(cc(n1)c3ccc(c(c3)C(F)(F)F)OCCCN4CCN(CC4)C)n(cn2)C
CACTVS 3.370CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cc4n(C)cnc4c(C=N)n3)CC1
ACDLabs 12.01FC(F)(F)c4cc(c1nc(C=[N@H])c2ncn(c2c1)C)ccc4OCCCN3CCN(CC3)C
OpenEye OEToolkits 1.7.0Cn1cnc2c1cc(nc2C=N)c3ccc(c(c3)C(F)(F)F)OCCCN4CCN(CC4)C
Name:(E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4-yl)methanimine
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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