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BioLiP

PDB CCD ID: A7G
Number of entries in BioLiP: 6
Chemical formula: C25 H25 F2 N5 O
InChI: InChI=1S/C25H25F2N5O/c1-17-30-21-8-6-18(19-7-9-24(29-15-19)31-12-10-28-11-13-31)14-22(21)32(17)16-20-4-2-3-5-23(20)33-25(26)27/h2-9,14-15,25,28H,10-13,16H2,1H3
InChIKey: LRHACCJNWLLTDS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)Oc1ccccc1Cn5c4cc(c2ccc(nc2)N3CCNCC3)ccc4nc5C
CACTVS 3.385
OpenEye OEToolkits 1.7.6		Cc1nc2ccc(cc2n1Cc3ccccc3OC(F)F)c4ccc(nc4)N5CCNCC5
Name:1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-benzimidazole
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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