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BioLiP

PDB CCD ID: M4M
Number of entries in BioLiP: 2
Chemical formula: C20 H15 N3 O7 S2
InChI: InChI=1S/C20H15N3O7S2/c21-18-15(32(28,29)30)9-14(23-10-5-7-11(8-6-10)31(22,26)27)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,21H2,(H2,22,26,27)(H,28,29,30)
InChIKey: RRARWTAYDLOASH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)(=O)O)Nc4ccc(cc4)S(=O)(=O)N
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)Nc4c3C(=O)c2ccccc2C(=O)c3c(c(c4)S(=O)(=O)O)N
CACTVS 3.370Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(cc4)[S](N)(=O)=O)cc1[S](O)(=O)=O
Name:1-amino-9,10-dioxo-4-[(4-sulfamoylphenyl)amino]-9,10-dihydroanthracene-2-sulfonic acid;
1-amino-4-(4-aminosulfonyl)phenylamino-anthraquinone-2-sulfonic acid
ChEMBL: CHEMBL2163818
ZINC: ZINC000020530820
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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