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BioLiP

PDB CCD ID: 6VB
Number of entries in BioLiP: 2
Chemical formula: C28 H23 Br O13 S3
InChI: InChI=1S/C28H23BrO13S3/c29-21-5-13-1-15-7-22(43(34,35)36)9-17(26(15)31)3-19-11-24(45(40,41)42)12-20(28(19)33)4-18-10-23(44(37,38)39)8-16(27(18)32)2-14(6-21)25(13)30/h5-12,30-33H,1-4H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKey: FQYOUPZRBADJMY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)S(=O)(=O)O)Br)S(=O)(=O)O)O)S(=O)(=O)O
CACTVS 3.385Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(Br)c2)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O
Name:Bromo-trisulfonatocalix[4]arene
ChEMBL: CHEMBL2443018
ZINC: ZINC000096939413
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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