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BioLiP

PDB CCD ID: XYX
Number of entries in BioLiP: 1
Chemical formula: C24 H23 B N O5
InChI: InChI=1S/C24H23BNO5/c1-16(27)17-8-10-18(11-9-17)20-5-3-7-22(14-20)26-23(28)13-12-19-4-2-6-21-15-31-25(29,30)24(19)21/h2-11,14,29-30H,12-13,15H2,1H3,(H,26,28)/q-1
InChIKey: OUDDKMXJHGOSNX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[B-]1(c2c(cccc2CCC(=O)Nc3cccc(c3)c4ccc(cc4)C(=O)C)CO1)(O)O
CACTVS 3.385CC(=O)c1ccc(cc1)c2cccc(NC(=O)CCc3cccc4CO[B-](O)(O)c34)c2
Name:3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-5-yl]-~{N}-[3-(4-ethanoylphenyl)phenyl]propanamide
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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