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BioLiP

PDB CCD ID: FW4
Number of entries in BioLiP: 1
Chemical formula: C20 H22 Cl F N4
InChI: InChI=1S/C20H22ClFN4/c1-13-9-18-19(10-14(13)2)26(12-15-3-4-17(22)16(21)11-15)20(24-18)25-7-5-23-6-8-25/h3-4,9-11,23H,5-8,12H2,1-2H3
InChIKey: BQDQIRCHYJZDPW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc2nc(N3CCNCC3)n(Cc4ccc(F)c(Cl)c4)c2cc1C
ACDLabs 12.01Cc2cc3n(Cc1cc(Cl)c(cc1)F)c(nc3cc2C)N4CCNCC4
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)n(c(n2)N3CCNCC3)Cc4ccc(c(c4)Cl)F
Name:1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-(piperazin-1-yl)-1H-benzimidazole
ChEMBL: CHEMBL4210860
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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