SEQ2FUN

BioLiP

PDB CCD ID: C9P
Number of entries in BioLiP: 2
Chemical formula: C17 H14 B N O8 S3
InChI: InChI=1S/C17H14BNO8S3/c20-17(21)14-7-6-11(18(22)23)8-15(14)19-30(26,27)16-9-13(10-28-16)29(24,25)12-4-2-1-3-5-12/h1-10,19,22-23H,(H,20,21)
InChIKey: JJPKFZAOXOEFHQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0B(c1ccc(c(c1)NS(=O)(=O)c2cc(cs2)S(=O)(=O)c3ccccc3)C(=O)O)(O)O
CACTVS 3.341OB(O)c1ccc(C(O)=O)c(N[S](=O)(=O)c2scc(c2)[S](=O)(=O)c3ccccc3)c1
ACDLabs 10.04O=S(=O)(c1csc(c1)S(=O)(=O)Nc2cc(B(O)O)ccc2C(=O)O)c3ccccc3
Name:4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid;
3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-4-CARBOXY-PHENYLBORONIC ACID
ChEMBL: CHEMBL1084081
DrugBank: DB07541
ZINC: ZINC000169748499
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).