SEQ2FUN

BioLiP

PDB CCD ID: A1AVM
Number of entries in BioLiP: 3
Chemical formula: C9 H11 N O S
InChI: InChI=1S/C9H11NOS/c10-5-7-1-3-8(4-2-7)9(11)6-12/h1-4,12H,5-6,10H2
InChIKey: RSELOZFHABFVKC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01
CACTVS 3.385		NCc1ccc(cc1)C(=O)CS
OpenEye OEToolkits 2.0.7c1cc(ccc1CN)C(=O)CS
Name:1-[4-(aminomethyl)phenyl]-2-sulfanylethan-1-one
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).