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BioLiP

PDB CCD ID: FVM
Number of entries in BioLiP: 1
Chemical formula: C26 H28 Cl F N6
InChI: InChI=1S/C26H28ClFN6/c1-14-5-18(6-15(2)23(14)28)9-34-21-8-19(27)7-20(22-16(3)31-32-17(22)4)24(21)30-25(34)33-12-26(13-33)10-29-11-26/h5-8,29H,9-13H2,1-4H3,(H,31,32)
InChIKey: WYYRAJGTUGUYGY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1[nH]nc(C)c1c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CC6(CNC6)C5
ACDLabs 12.01n4c2c(c1c(C)nnc1C)cc(cc2n(Cc3cc(C)c(c(C)c3)F)c4N6CC5(CNC5)C6)Cl
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CC5(C4)CNC5)c6c([nH]nc6C)C)Cl
Name:6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-1H-benzimidazole
ChEMBL: CHEMBL4214703
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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