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BioLiP

PDB CCD ID: 7O9
Number of entries in BioLiP: 7
Chemical formula: C19 H17 F3 N2 O6
InChI: InChI=1S/C19H17F3N2O6/c20-19(21,22)12-6-4-11(5-7-12)16(25)24-13-3-1-2-10(8-13)9-30-15(18(28)29)14(23)17(26)27/h1-8,14-15H,9,23H2,(H,24,25)(H,26,27)(H,28,29)/t14-,15-/m0/s1
InChIKey: LPWONNPEPDHEAI-GJZGRUSLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH]([CH](OCc1cccc(NC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O)C(O)=O
CACTVS 3.385N[C@@H]([C@H](OCc1cccc(NC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)c2ccc(cc2)C(F)(F)F)COC(C(C(=O)O)N)C(=O)O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)c2ccc(cc2)C(F)(F)F)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O
Name:(2~{S},3~{S})-2-azanyl-3-[[3-[[4-(trifluoromethyl)phenyl]carbonylamino]phenyl]methoxy]butanedioic acid
ChEMBL: CHEMBL1257519
ZINC: ZINC000035636045
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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