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BioLiP

PDB CCD ID: NXK
Number of entries in BioLiP: 1
Chemical formula: C16 H15 B F N O6
InChI: InChI=1S/C16H15BFNO6/c18-12-4-5-13(14(7-12)25-9-15(20)21)16(22)19-8-10-2-1-3-11(6-10)17(23)24/h1-7,23-24H,8-9H2,(H,19,22)(H,20,21)
InChIKey: ONNIFGAKNSCDLR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OB(O)c1cccc(CNC(=O)c2ccc(F)cc2OCC(O)=O)c1
OpenEye OEToolkits 2.0.7B(c1cccc(c1)CNC(=O)c2ccc(cc2OCC(=O)O)F)(O)O
Name:2-(2-((3-boronobenzyl)carbamoyl)-5-fluorophenoxy)acetic acid;
2-[2-[[3-(dihydroxyboranyl)cyclohexyl]methylcarbamoyl]-5-fluoranyl-phenoxy]ethanoic 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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