SEQ2FUN

BioLiP

PDB CCD ID: 4MB
Number of entries in BioLiP: 8
Chemical formula: C8 H9 N O4 S
InChI: InChI=1S/C8H9NO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
InChIKey: SROHFTOYGFCJAF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CS(=O)(=O)Nc1ccc(cc1)C(=O)O
CACTVS 3.341C[S](=O)(=O)Nc1ccc(cc1)C(O)=O
ACDLabs 10.04O=S(=O)(Nc1ccc(cc1)C(=O)O)C
Name:4-[(METHYLSULFONYL)AMINO]BENZOIC ACID
ChEMBL: CHEMBL339996
DrugBank: DB07114
ZINC: ZINC000000340465
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).