SEQ2FUN

BioLiP

PDB CCD ID: A1IUP
Number of entries in BioLiP: 0
Chemical formula: C19 H23 N3 O6 S
InChI: InChI=1S/C19H23N3O6S/c20-29(26,27)17-8-6-15(7-9-17)18(23)22-13-14-4-3-5-16(12-14)28-11-2-1-10-21-19(24)25/h3-9,12,21H,1-2,10-11,13H2,(H,22,23)(H,24,25)(H2,20,26,27)
InChIKey: LVXQRZQAEPNXST-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCCCCNC(=O)O)CNC(=O)c2ccc(cc2)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cccc(OCCCCNC(O)=O)c2
Name:4-[3-[[(4-sulfamoylphenyl)carbonylamino]methyl]phenoxy]butylcarbamic acid
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).