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BioLiP

PDB CCD ID: H9V
Number of entries in BioLiP: 15
Chemical formula: C17 H12 Cl F3 N2
InChI: InChI=1S/C17H12ClF3N2/c18-11-5-12(20)16(13(21)6-11)9-1-3-10(4-2-9)17-14(7-19)23-15(17)8-22/h1-6,14-15,17,23H,7H2/t14-,15-,17+/m0/s1
InChIKey: XHUZEPHBFHVYMY-YQQAZPJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3c(F)cc(Cl)cc3F
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(cc(cc2F)Cl)F)C3C(NC3C#N)CF
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(cc(cc2F)Cl)F)[C@@H]3[C@@H](N[C@H]3C#N)CF
CACTVS 3.385FC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3c(F)cc(Cl)cc3F
ACDLabs 12.01c1cc(ccc1C2C(CF)NC2C#N)c3c(cc(cc3F)Cl)F
Name:(2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[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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