SEQ2FUN

BioLiP

PDB CCD ID: BFG
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N O S
InChI: InChI=1S/C17H19NOS/c19-17(18-11-12-20)13-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H,18,19)
InChIKey: OBWWQAVWKRLIJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370SCCNC(=O)CC(c1ccccc1)c2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(CC(=O)NCCS)c2ccccc2
ACDLabs 12.01O=C(NCCS)CC(c1ccccc1)c2ccccc2
Name:3,3-diphenyl-N-(2-sulfanylethyl)propanamide
ZINC: ZINC000066166094
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).