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BioLiP Library

PDB CCD ID: A1AVQ
Number of entries in BioLiP: 1
Chemical formula: C10 H13 N O S
InChI: InChI=1S/C10H13NOS/c11-6-5-8-1-3-9(4-2-8)10(12)7-13/h1-4,13H,5-7,11H2
InChIKey: NYLZSDYWRQULOF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CCN)C(=O)CS
ACDLabs 12.01
CACTVS 3.385		NCCc1ccc(cc1)C(=O)CS
Name:1-[4-(2-aminoethyl)phenyl]-2-sulfanylethan-1-one
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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