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BioLiP Library

PDB CCD ID: A1AVR
Number of entries in BioLiP: 1
Chemical formula: C9 H11 N O S
InChI: InChI=1S/C9H11NOS/c10-5-7-2-1-3-8(4-7)9(11)6-12/h1-4,12H,5-6,10H2
InChIKey: YLFKZKMYAGKUCQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01
CACTVS 3.385		NCc1cccc(c1)C(=O)CS
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)CS)CN
Name:1-[3-(aminomethyl)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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