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BioLiP

PDB CCD ID: I9Q
Number of entries in BioLiP: 6
Chemical formula: C17 H13 N O8 S
InChI: InChI=1S/C17H13NO8S/c19-12(20)5-6-18-27(25,26)11-7-10-13(17(24)16(11)23)15(22)9-4-2-1-3-8(9)14(10)21/h1-4,7,18,23-24H,5-6H2,(H,19,20)
InChIKey: TVGDFUTTWNAYMD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)NCCC(=O)O
ACDLabs 12.01O=C(O)CCNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
CACTVS 3.385OC(=O)CCN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
Name:N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine
ChEMBL: CHEMBL5172682
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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