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BioLiP

PDB CCD ID: Z10
Number of entries in BioLiP: 1
Chemical formula: C15 H16 B F N O4
InChI: InChI=1S/C15H16BFNO4/c1-10(16(20,21)22)18-15(19)14-12(8-5-9-13(14)17)11-6-3-2-4-7-11/h2-10,20-22H,1H3,(H,18,19)/q-1/t10-/m1/s1
InChIKey: OAGWFGAMTLQXFP-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352C[C@@H](NC(=O)c1c(F)cccc1c2ccccc2)[B-](O)(O)O
OpenEye OEToolkits 1.6.1[B-](C(C)NC(=O)c1c(cccc1F)c2ccccc2)(O)(O)O
CACTVS 3.352C[CH](NC(=O)c1c(F)cccc1c2ccccc2)[B-](O)(O)O
OpenEye OEToolkits 1.6.1[B-]([C@@H](C)NC(=O)c1c(cccc1F)c2ccccc2)(O)(O)O
Name:[(1S)-1-[(2-fluoro-6-phenyl-phenyl)carbonylamino]ethyl]-trihydroxy-boron
ZINC: ZINC000199226852
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)(download the PDF file).
  • 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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