SEQ2FUN

BioLiP

PDB CCD ID: PKY
Number of entries in BioLiP: 4
Chemical formula: C10 H12 B N4 O6 P
InChI: InChI=1S/C10H12BN4O6P/c12-10(16)8-3-1-2-7(4-8)9-5-15(14-13-9)6-11(17)21-22(18,19)20/h1-5,17H,6H2,(H2,12,16)(H2,18,19,20)
InChIKey: FKHVACRDBKDASW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)c1cccc(c1)c2cn(CB(O)O[P](O)(O)=O)nn2
OpenEye OEToolkits 2.0.7B(Cn1cc(nn1)c2cccc(c2)C(=O)N)(O)OP(=O)(O)O
Name:[4-(3-aminocarbonylphenyl)-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).