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BioLiP

PDB CCD ID: EO9
Number of entries in BioLiP: 1
Chemical formula: C9 H11 B F2 N O4
InChI: InChI=1S/C9H11BF2NO4/c1-5(10(15,16)17)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-17H,1H3,(H,13,14)/q-1/t5-/m1/s1
InChIKey: QINJDAAOPMYOAS-RXMQYKEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352C[CH](NC(=O)c1c(F)cccc1F)[B-](O)(O)O
CACTVS 3.352C[C@@H](NC(=O)c1c(F)cccc1F)[B-](O)(O)O
OpenEye OEToolkits 1.6.1[B-](C(C)NC(=O)c1c(cccc1F)F)(O)(O)O
OpenEye OEToolkits 1.6.1[B-]([C@@H](C)NC(=O)c1c(cccc1F)F)(O)(O)O
Name:[(1S)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron
ZINC: ZINC000199226832
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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