SEQ2FUN

BioLiP

PDB CCD ID: FUN
Number of entries in BioLiP: 15
Chemical formula: C12 H11 Cl N2 O5 S
InChI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
InChIKey: ZZUFCTLCJUWOSV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N)c1c(Cl)cc(c(C(=O)O)c1)NCc2occc2
OpenEye OEToolkits 1.7.0c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
CACTVS 3.370N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl
Name:5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZOIC ACID;
Furosemide
ChEMBL: CHEMBL35
DrugBank: DB00695
ZINC: ZINC000000035804
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).