SEQ2FUN

BioLiP

PDB CCD ID: A1CDK
Number of entries in BioLiP: 1
Chemical formula: C21 H21 F N2 O6 S
InChI: InChI=1S/C21H21FN2O6S/c1-3-29-17-7-4-6-16(28-2)20(17)31(26,27)23-21(25)19-12-14-15(22)10-13(11-18(14)30-19)24-8-5-9-24/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H,23,25)
InChIKey: KTEYNNFSAYGDIO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCOc1cccc(c1S(=O)(=O)NC(=O)c2cc3c(o2)cc(cc3F)N4CCC4)OC
ACDLabs 14.52COc1cccc(OCC)c1S(=O)(=O)NC(=O)c1cc2c(F)cc(cc2o1)N1CCC1
CACTVS 3.385CCOc1cccc(OC)c1[S](=O)(=O)NC(=O)c2oc3cc(cc(F)c3c2)N4CCC4
Name:6-(azetidin-1-yl)-N-(2-ethoxy-6-methoxybenzene-1-sulfonyl)-4-fluoro-1-benzofuran-2-carboxamide
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).