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BioLiP

PDB CCD ID: G56
Number of entries in BioLiP: 6
Chemical formula: C18 H16 F3 N O5
InChI: InChI=1S/C18H16F3NO5/c19-18(20,21)27-14-8-6-13(7-9-14)26-11-16(23)22-15(17(24)25)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,22,23)(H,24,25)/t15-/m0/s1
InChIKey: BLLJCGYPRKIGQL-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)COc2ccc(cc2)OC(F)(F)F
CACTVS 3.385OC(=O)[CH](Cc1ccccc1)NC(=O)COc2ccc(OC(F)(F)F)cc2
CACTVS 3.385OC(=O)[C@H](Cc1ccccc1)NC(=O)COc2ccc(OC(F)(F)F)cc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)O)NC(=O)COc2ccc(cc2)OC(F)(F)F
Name:(2S)-3-phenyl-2-[2-[4-(trifluoromethyloxy)phenoxy]ethanoylamino]propanoic acid
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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