SEQ2FUN

BioLiP

PDB CCD ID: W00
Number of entries in BioLiP: 1
Chemical formula: C10 H11 F N2 O2 S
InChI: InChI=1S/C10H11FN2O2S/c11-7-1-3-8(4-2-7)13-10(15)6-16-5-9(12)14/h1-4H,5-6H2,(H2,12,14)(H,13,15)
InChIKey: XIWFXWLWDYFVFK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)CSCC(=O)Nc1ccc(F)cc1
ACDLabs 12.01O=C(Nc1ccc(F)cc1)CSCC(N)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)CSCC(=O)N)F
Name:2-[(2-amino-2-oxoethyl)sulfanyl]-N-(4-fluorophenyl)acetamide
ChEMBL: CHEMBL5306118
ZINC: ZINC000000137314
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).