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BioLiP

PDB CCD ID: Q4K
Number of entries in BioLiP: 6
Chemical formula: C10 H11 Br F N O3
InChI: InChI=1S/C10H11BrFNO3/c1-2-16-10(15)8(12)9(14)7-4-3-6(11)5-13-7/h3-5,8-9,14H,2H2,1H3/t8-,9+/m0/s1
InChIKey: JAJULJUIZXJSOC-DTWKUNHWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)[C@H]([C@@H](c1ccc(cn1)Br)O)F
OpenEye OEToolkits 2.0.7CCOC(=O)C(C(c1ccc(cn1)Br)O)F
CACTVS 3.385CCOC(=O)[CH](F)[CH](O)c1ccc(Br)cn1
CACTVS 3.385CCOC(=O)[C@@H](F)[C@H](O)c1ccc(Br)cn1
Name:ethyl (2~{S},3~{R})-3-(5-bromanylpyridin-2-yl)-2-fluoranyl-3-oxidanyl-propanoate
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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