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BioLiP Library

PDB CCD ID: UT0
Number of entries in BioLiP: 1
Chemical formula: C19 H20 N2 O4 S
InChI: InChI=1S/C19H20N2O4S/c1-4-25-19-8-6-15(13(2)22)11-17(19)20-16-7-5-14-9-10-21(18(14)12-16)26(3,23)24/h5-12,20H,4H2,1-3H3
InChIKey: OCKRWFCZZXKGGR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1ccc(cc1Nc2ccc3ccn(c3c2)[S](C)(=O)=O)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1Nc2ccc3ccn(c3c2)S(=O)(=O)C)C(=O)C
Name:1-[4-ethoxy-3-[(1-methylsulfonylindol-6-yl)amino]phenyl]ethanone;
UT07C
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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