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BioLiP

PDB CCD ID: B4T
Number of entries in BioLiP: 5
Chemical formula: C63 H94 O33 S4
InChI: InChI=1S/C63H94O33S4/c1-79-2-3-80-4-5-81-6-7-82-8-9-83-10-11-84-12-13-85-14-15-86-16-17-87-18-19-88-20-21-89-22-23-90-24-25-91-26-27-92-28-29-93-30-31-94-32-33-95-34-35-96-63-54-38-52-44-57(98(70,71)72)42-50(61(52)65)36-48-40-56(97(67,68)69)41-49(60(48)64)37-51-43-58(99(73,74)75)45-53(62(51)66)39-55(63)47-59(46-54)100(76,77)78/h40-47,64-66H,2-39H2,1H3,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)
InChIKey: QUVJUGVZQDFGJT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c2cc(cc1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
ACDLabs 12.01O=S(O)(=O)c1cc3c(c(c1)Cc2cc(cc(c2O)Cc5c(c(Cc4c(c(C3)cc(S(=O)(O)=O)c4)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc(S(O)(=O)=O)c5)O)S(O)(=O)=O)O
CACTVS 3.385COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O
Name:mono-PEGylated sulfonatocalix[4]arene
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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