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- ChemComp-80M: sulfonato-thiacalix[4]arene -

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Basic information

EntryDatabase: PDB chemical components / ID: 80M
NameName: sulfonato-thiacalix[4]arene

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Chemical information

Composition
Formula: C24H16O16S8 / Number of atoms: 64 / Formula weight: 816.894 / Formal charge: 0
Others

7pr2

Type: non-polymer / PDB classification: HETAIN / Three letter code: 80M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PR2
History
Create componentSep 21, 2021
Initial releaseMar 2, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Oc1c2Sc3cc(cc(Sc4cc(cc(Sc5cc(cc(Sc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7c1c(cc2c(c1sc3cc(cc(c3O)sc4cc(cc(c4O)sc5cc(cc(c5O)s2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385Oc1c2Sc3cc(cc(Sc4cc(cc(Sc5cc(cc(Sc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7c1c(cc2c(c1sc3cc(cc(c3O)sc4cc(cc(c4O)sc5cc(cc(c5O)s2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O

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InChI

InChI 1.06InChI=1S/C24H16O16S8/c25-21-13-1-9(45(29,30)31)2-14(21)42-17-5-11(47(35,36)37)6-18(23(17)27)44-20-8-12(48(38,39)40)7-19(24(20)28)43-16-4-10(46(32,33)34)3-15(41-13)22(16)26/h1-8,25-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)

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InChIKey

InChI 1.06RUNCKYHXTXCYJH-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-7pr2:
Cocrystal of cytochrome c and sulfonato-thiacalix[4]arene

PDB-7pr3:
Cocrystal Form I of a cytochrome c, sulfonato-thiacalix[4]arene - zinc cluster

PDB-7pr4:
Cocrystal Form II of a cytochrome c, sulfonato-thiacalix[4]arene - zinc cluster

PDB-7pr5:
Cocrystal of an RSL-N23H and sulfonato-thiacalix[4]arene - zinc complex

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