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BioLiP

PDB CCD ID: HDJ
Number of entries in BioLiP: 14
Chemical formula: C18 H15 F3 N2
InChI: InChI=1S/C18H15F3N2/c1-10-6-13(20)17(14(21)7-10)11-2-4-12(5-3-11)18-15(8-19)23-16(18)9-22/h2-7,15-16,18,23H,8H2,1H3/t15-,16-,18+/m0/s1
InChIKey: OZFKPHFHTNQIQS-XYJFISCASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(c(c(c1)F)c2ccc(cc2)[C@@H]3[C@@H](N[C@H]3C#N)CF)F
OpenEye OEToolkits 2.0.6Cc1cc(c(c(c1)F)c2ccc(cc2)C3C(NC3C#N)CF)F
CACTVS 3.385Cc1cc(F)c(c(F)c1)c2ccc(cc2)[C@@H]3[C@H](CF)N[C@H]3C#N
ACDLabs 12.01c3c(F)c(c2ccc(C1C(CF)NC1C#N)cc2)c(cc3C)F
CACTVS 3.385Cc1cc(F)c(c(F)c1)c2ccc(cc2)[CH]3[CH](CF)N[CH]3C#N
Name:(2R,3S,4R)-3-(2',6'-difluoro-4'-methyl[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
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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