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BioLiP

PDB CCD ID: 9JF
Number of entries in BioLiP: 1
Chemical formula: C20 H13 N O7 S
InChI: InChI=1S/C20H13NO7S/c22-14-7-3-4-8-15(14)29(27,28)21-13-9-12-16(20(26)19(13)25)18(24)11-6-2-1-5-10(11)17(12)23/h1-9,21-22,25-26H
InChIKey: YZRZWZMBKZDBMJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(S(=O)(=O)c1c(O)cccc1)c4cc3C(c2ccccc2C(c3c(c4O)O)=O)=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)NS(=O)(=O)c4ccccc4O
CACTVS 3.385Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
Name:N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-2-hydroxybenzene-1-sulfonamide
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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