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BioLiP Library

PDB CCD ID: A1AVN
Number of entries in BioLiP: 1
Chemical formula: C10 H13 N O S
InChI: InChI=1S/C10H13NOS/c11-5-4-8-2-1-3-9(6-8)10(12)7-13/h1-3,6,13H,4-5,7,11H2
InChIKey: YLYPEWQEFJSWJB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01
CACTVS 3.385		NCCc1cccc(c1)C(=O)CS
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)CS)CCN
Name:1-[3-(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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