SEQ2FUN

BioLiP

PDB CCD ID: A1AVP
Number of entries in BioLiP: 1
Chemical formula: C11 H15 N O S
InChI: InChI=1S/C11H15NOS/c12-7-1-2-9-3-5-10(6-4-9)11(13)8-14/h3-6,14H,1-2,7-8,12H2
InChIKey: OZSHBNBXWNRHLO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CCCN)C(=O)CS
CACTVS 3.385NCCCc1ccc(cc1)C(=O)CS
ACDLabs 12.01SCC(=O)c1ccc(CCCN)cc1
Name:1-[4-(3-aminopropyl)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).