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BioLiP

PDB CCD ID: Y4U
Number of entries in BioLiP: 4
Chemical formula: C12 H11 N O3 S
InChI: InChI=1S/C12H11NO3S/c1-10(14)11-7-8-13(9-11)17(15,16)12-5-3-2-4-6-12/h2-9H,1H3
InChIKey: HTMLKRFQINMFRA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(C)c1ccn(c1)S(=O)(=O)c1ccccc1
OpenEye OEToolkits 2.0.7CC(=O)c1ccn(c1)S(=O)(=O)c2ccccc2
CACTVS 3.385CC(=O)c1ccn(c1)[S](=O)(=O)c2ccccc2
Name:1-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one
ChEMBL: CHEMBL1442910
ZINC: ZINC000000092461
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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