SEQ2FUN

BioLiP

PDB CCD ID: 2DW
Number of entries in BioLiP: 3
Chemical formula: C22 H18 N2 O6 S
InChI: InChI=1S/C22H18N2O6S/c1-30-17-7-9-19-16(10-17)12-20(24(19)13-21(25)26)22(27)23-31(28,29)18-8-6-14-4-2-3-5-15(14)11-18/h2-12H,13H2,1H3,(H,23,27)(H,25,26)
InChIKey: VASHUENQUNBZFK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c2cc1ccccc1cc2)NC(=O)c4cc3cc(OC)ccc3n4CC(=O)O
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc4ccccc4c3
Name:{5-methoxy-2-[(naphthalen-2-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid
ZINC: ZINC000098208137
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).