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BioLiP

PDB CCD ID: A1ALI
Number of entries in BioLiP: 15
Chemical formula: C41 H32 N6 O29 S8
InChI: InChI=1S/C41H32N6O29S8/c48-37(44-29-5-1-25(77(53,54)55)15-33(29)81(65,66)67)19-9-20(38(49)45-30-6-2-26(78(56,57)58)16-34(30)82(68,69)70)12-23(11-19)42-41(52)43-24-13-21(39(50)46-31-7-3-27(79(59,60)61)17-35(31)83(71,72)73)10-22(14-24)40(51)47-32-8-4-28(80(62,63)64)18-36(32)84(74,75)76/h1-18H,(H,44,48)(H,45,49)(H,46,50)(H,47,51)(H2,42,43,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)
InChIKey: FXAIVMYRMNONEG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[S](=O)(=O)c1ccc(NC(=O)c2cc(NC(=O)Nc3cc(cc(c3)C(=O)Nc4ccc(cc4[S](O)(=O)=O)[S](O)(=O)=O)C(=O)Nc5ccc(cc5[S](O)(=O)=O)[S](O)(=O)=O)cc(c2)C(=O)Nc6ccc(cc6[S](O)(=O)=O)[S](O)(=O)=O)c(c1)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1S(=O)(=O)O)S(=O)(=O)O)NC(=O)c2cc(cc(c2)NC(=O)Nc3cc(cc(c3)C(=O)Nc4ccc(cc4S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc5ccc(cc5S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc6ccc(cc6S(=O)(=O)O)S(=O)(=O)O
ACDLabs 12.01O=S(=O)(O)c1ccc(NC(=O)c2cc(cc(c2)C(=O)Nc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)NC(=O)Nc2cc(cc(c2)C(=O)Nc2ccc(cc2S(O)(=O)=O)S(=O)(=O)O)C(=O)Nc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)c(c1)S(=O)(=O)O
Name:4,4',4'',4'''-{carbonylbis[azanediylbenzene-5,1,3-triylbis(carbonylazanediyl)]}tetra(benzene-1,3-disulfonic acid)
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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