SEQ2FUN

BioLiP

PDB CCD ID: 63D
Number of entries in BioLiP: 8
Chemical formula: C24 H32 Cl N O7 S
InChI: InChI=1S/C24H32ClNO7S/c1-2-3-4-5-6-7-8-9-10-32-19-12-17(11-18(27)13-19)16-33-22-15-21(25)23(34(26,30)31)14-20(22)24(28)29/h11-15,27H,2-10,16H2,1H3,(H,28,29)(H2,26,30,31)
InChIKey: ZGUBWBVFSMKCHM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1cc(S(=O)(=O)N)c(Cl)cc1OCc2cc(O)cc(c2)OCCCCCCCCCC)O
CACTVS 3.385CCCCCCCCCCOc1cc(O)cc(COc2cc(Cl)c(cc2C(O)=O)[S](N)(=O)=O)c1
OpenEye OEToolkits 2.0.4CCCCCCCCCCOc1cc(cc(c1)O)COc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
Name:4-chloro-2-{[3-(decyloxy)-5-hydroxybenzyl]oxy}-5-sulfamoylbenzoic acid
ZINC: ZINC000584905341
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).