SEQ2FUN

BioLiP

PDB CCD ID: 7CQ
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Br N2 O4 S
InChI: InChI=1S/C17H17BrN2O4S/c1-24-15-8-7-12(18)10-16(15)25(22,23)19-13-4-2-5-14(11-13)20-9-3-6-17(20)21/h2,4-5,7-8,10-11,19H,3,6,9H2,1H3
InChIKey: MFUNXQNFKJCKOM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1S(=O)(=O)Nc2cccc(c2)N3CCCC3=O)Br
CACTVS 3.385COc1ccc(Br)cc1[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O
ACDLabs 12.01Brc1cc(c(OC)cc1)S(=O)(=O)Nc1cccc(c1)N1CCCC1=O
Name:5-bromo-2-methoxy-N-(3-(2-oxopyrrolidin-1-yl)phenyl)benzenesulfonamide
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).