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BioLiP

PDB CCD ID: WT6
Number of entries in BioLiP: 4
Chemical formula: C13 H16 N2 O3 S
InChI: InChI=1S/C13H16N2O3S/c1-2-13(16)14-11-5-7-12(8-6-11)19(17,18)15-9-3-4-10-15/h2,5-8H,1,3-4,9-10H2,(H,14,16)
InChIKey: YWRDIVXHYHFOLT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C=CC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCCC2
OpenEye OEToolkits 2.0.7C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2
Name:~{N}-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
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).
  • 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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