SEQ2FUN

BioLiP

PDB CCD ID: A0Y
Number of entries in BioLiP: 4
Chemical formula: C9 H10 B F3 N5 O7 P S
InChI: InChI=1S/C9H10BF3N5O7PS/c11-9(12,13)6-3-5(8-15-17-18-16-8)1-2-7(6)27(23,24)14-4-10(19)25-26(20,21)22/h1-3,14,19H,4H2,(H2,20,21,22)(H,15,16,17,18)
InChIKey: XBAWENGVMJDDFO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6B(CNS(=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2)(O)OP(=O)(O)O
CACTVS 3.385OB(CN[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2)O[P](O)(O)=O
Name:phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]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).