SEQ2FUN

BioLiP

PDB CCD ID: A1JB3
Number of entries in BioLiP: 8
Chemical formula: C16 H17 N5 O7 S2
InChI: InChI=1S/C16H17N5O7S2/c17-11-2-4-14(16-15(11)18-28-19-16)30(26,27)21-7-5-20(6-8-21)29(24,25)10-1-3-12(22)13(23)9-10/h1-4,9,22-23H,5-8,17H2
InChIKey: BEHXKSOMSFVUBW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(O)c(O)c4
OpenEye OEToolkits 2.0.7c1cc(c(cc1S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c4c3non4)N)O)O
Name:4-[4-[(7-azanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol;
BEHXKSOMSFVUBW-UHFFFAOYSA-N
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).