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BioLiP

PDB CCD ID: FXX
Number of entries in BioLiP: 4
Chemical formula: C11 H11 F3 N2 O4
InChI: InChI=1S/C11H11F3N2O4/c12-11(13,14)20-7-3-1-2-6(4-7)16-10(19)8(15)5-9(17)18/h1-4,8H,5,15H2,(H,16,19)(H,17,18)/t8-/m1/s1
InChIKey: LHAPJSHUQJWWEP-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CC(O)=O)C(=O)Nc1cccc(OC(F)(F)F)c1
CACTVS 3.385N[C@H](CC(O)=O)C(=O)Nc1cccc(OC(F)(F)F)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OC(F)(F)F)NC(=O)[C@@H](CC(=O)O)N
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OC(F)(F)F)NC(=O)C(CC(=O)O)N
Name:(3R)-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid
ChEMBL: CHEMBL4755686
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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