SEQ2FUN

BioLiP

PDB CCD ID: KFM
Number of entries in BioLiP: 6
Chemical formula: C37 H31 N3 O9 S3
InChI: InChI=1S/C37H31N3O9S3/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49/h1-24,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey: NVYJWIVNEJEGMM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(c2ccc(cc2)Nc3ccc(cc3)S(=O)(=O)O)c4ccc(cc4)Nc5ccc(cc5)S(=O)(=O)O)Nc6ccc(cc6)S(=O)(=O)O
CACTVS 3.385O[S](=O)(=O)c1ccc(Nc2ccc(cc2)C(c3ccc(Nc4ccc(cc4)[S](O)(=O)=O)cc3)c5ccc(Nc6ccc(cc6)[S](O)(=O)=O)cc5)cc1
ACDLabs 12.01OS(=O)(=O)c1ccc(Nc2ccc(cc2)C(c2ccc(Nc3ccc(cc3)S(=O)(=O)O)cc2)c2ccc(Nc3ccc(cc3)S(=O)(=O)O)cc2)cc1
Name:4,4',4''-[methanetriyltris(4,1-phenyleneazanediyl)]tri(benzene-1-sulfonic acid)
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).