SEQ2FUN

BioLiP

PDB CCD ID: QV6
Number of entries in BioLiP: 1
Chemical formula: C31 H28 N2 O8 S2
InChI: InChI=1S/C31H28N2O8S2/c1-15-12-16(2)25(42(36,37)38)14-24(15)32-22-10-11-23(27-26(22)29(34)20-8-6-7-9-21(20)30(27)35)33-28-17(3)13-18(4)31(19(28)5)43(39,40)41/h6-14,32-33H,1-5H3,(H,36,37,38)(H,39,40,41)
InChIKey: WWMZMGAHGSMSEO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc(C)c(cc1Nc2ccc(Nc3c(C)cc(C)c(c3C)[S](O)(=O)=O)c4C(=O)c5ccccc5C(=O)c24)[S](O)(=O)=O
OpenEye OEToolkits 1.7.0Cc1cc(c(cc1Nc2ccc(c3c2C(=O)c4ccccc4C3=O)Nc5c(cc(c(c5C)S(=O)(=O)O)C)C)S(=O)(=O)O)C
ACDLabs 12.01O=S(=O)(O)c1cc(c(cc1C)C)Nc4c3C(=O)c2ccccc2C(=O)c3c(cc4)Nc5c(cc(c(c5C)S(=O)(=O)O)C)C
Name:3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonic acid
ZINC: ZINC000066166424
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).