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- ChemComp-LVT: octa-anionic calix[4]arene -

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Basic information

EntryDatabase: PDB chemical components / ID: LVT
NameName: octa-anionic calix[4]arene

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Chemical information

Composition
Formula: C36H32O24S4 / Number of atoms: 96 / Formula weight: 976.885 / Formal charge: 0
Others

6suy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LVT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SUY
History
Create componentSep 17, 2019
Modify atom idJan 6, 2020
Initial releaseJan 15, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 3.385OC(=O)COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5OCC(O)=O)[S](O)(=O)=O)c4OCC(O)=O)[S](O)(=O)=O)c3OCC(O)=O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7c1c(cc2c(c1Cc3cc(cc(c3OCC(=O)O)Cc4cc(cc(c4OCC(=O)O)Cc5cc(cc(c5OCC(=O)O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OCC(=O)O)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5OCC(O)=O)[S](O)(=O)=O)c4OCC(O)=O)[S](O)(=O)=O)c3OCC(O)=O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7c1c(cc2c(c1Cc3cc(cc(c3OCC(=O)O)Cc4cc(cc(c4OCC(=O)O)Cc5cc(cc(c5OCC(=O)O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OCC(=O)O)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C36H32O24S4/c37-29(38)13-57-33-17-1-18-6-26(62(48,49)50)8-20(34(18)58-14-30(39)40)3-22-10-28(64(54,55)56)12-24(36(22)60-16-32(43)44)4-23-11-27(63(51,52)53)9-21(35(23)59-15-31(41)42)2-19(33)7-25(5-17)61(45,46)47/h5-12H,1-4,13-16H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)

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InChIKey

InChI 1.03JUMSFKUQLZLREY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6suy:
Yeast cytochrome c in complex with an octa-anionic calix[4]arene

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