SEQ2FUN

BioLiP

PDB CCD ID: RMR
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N O4 S
InChI: InChI=1S/C16H19NO4S/c1-19-13-9-11(10-14(20-2)15(13)21-3)16(18)17-7-6-12-5-4-8-22-12/h4-5,8-10H,6-7H2,1-3H3,(H,17,18)
InChIKey: SKGBFUKYQVAIFX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(cc(c1OC)OC)C(=O)NCCc2cccs2
CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)NCCc2sccc2
Name:3,4,5-trimethoxy-~{N}-(2-thiophen-2-ylethyl)benzamide
ChEMBL: CHEMBL4288487
ZINC: ZINC000017909535
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).