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BioLiP

PDB CCD ID: Z24
Number of entries in BioLiP: 1
Chemical formula: C11 H11 F2 N O3
InChI: InChI=1S/C11H11F2NO3/c12-7-1-2-9(8(13)4-7)14-5-6(11(16)17)3-10(14)15/h1-2,4,6,10,15H,3,5H2,(H,16,17)/t6-,10-/m1/s1
InChIKey: HKKAZODAIOIPGM-LHLIQPBNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@@H]1C[C@H](CN1c2ccc(F)cc2F)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(c(cc1F)F)N2C[C@@H](C[C@H]2O)C(=O)O
OpenEye OEToolkits 2.0.6c1cc(c(cc1F)F)N2CC(CC2O)C(=O)O
CACTVS 3.385O[CH]1C[CH](CN1c2ccc(F)cc2F)C(O)=O
Name:(3~{R},5~{R})-1-[2,4-bis(fluoranyl)phenyl]-5-oxidanyl-pyrrolidine-3-carboxylic 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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