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BioLiP

PDB CCD ID: HLS
Number of entries in BioLiP: 2
Chemical formula: C20 H23 F N4 O3
InChI: InChI=1S/C20H23FN4O3/c1-27-16-7-13(8-17(10-16)28-2)11-24-19(26)14-3-4-18(21)15(9-14)12-25-20-22-5-6-23-20/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,24,26)(H2,22,23,25)
InChIKey: VDAMWMOTTUWVPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(C(=O)c1cc(c(F)cc1)CNC2=NCCN2)Cc3cc(cc(c3)OC)OC
OpenEye OEToolkits 2.0.6COc1cc(cc(c1)OC)CNC(=O)c2ccc(c(c2)CNC3=NCCN3)F
CACTVS 3.385COc1cc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)cc(OC)c1
Name:3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide
ChEMBL: CHEMBL5172311
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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