SEQ2FUN

BioLiP

PDB CCD ID: A1CUR
Number of entries in BioLiP: 1
Chemical formula: C14 H15 N O2 S
InChI: InChI=1S/C14H15NO2S/c16-14(12-5-2-1-3-6-12)15-8-10-18-11-13-7-4-9-17-13/h1-7,9H,8,10-11H2,(H,15,16)
InChIKey: QLVJAPWKBRXUOG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C(=O)NCCSCc2ccco2
CACTVS 3.385O=C(NCCSCc1occc1)c2ccccc2
ACDLabs 14.52O=C(NCCSCc1ccco1)c1ccccc1
Name:N-(2-{[(furan-2-yl)methyl]sulfanyl}ethyl)benzamide
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).