SEQ2FUN

BioLiP

PDB CCD ID: NIM
Number of entries in BioLiP: 6
Chemical formula: C13 H12 N2 O5 S
InChI: InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-]
CACTVS 3.341C[S](=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c2cc(Oc1ccccc1)c(cc2)NS(=O)(=O)C
Name:4-NITRO-2-PHENOXYMETHANESULFONANILIDE;
NIMESULIDE
ChEMBL: CHEMBL56367
DrugBank: DB04743
ZINC: ZINC000004617749
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).