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BioLiP

PDB CCD ID: T8E
Number of entries in BioLiP: 1
Chemical formula: C11 H13 N O2 S
InChI: InChI=1S/C11H13NO2S/c1-7(13)9-3-5-10(6-4-9)12-11(14)8(2)15/h3-6,8,15H,1-2H3,(H,12,14)/t8-/m0/s1
InChIKey: VSYUBCKJJRAVTH-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(=O)Nc1ccc(cc1)C(=O)C)S
CACTVS 3.385C[C@H](S)C(=O)Nc1ccc(cc1)C(C)=O
CACTVS 3.385C[CH](S)C(=O)Nc1ccc(cc1)C(C)=O
Name:~{N}-(4-ethanoylphenyl)-2-sulfanyl-propanamide
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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