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- ChemComp-CXT: Carboxyatractyloside -

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Basic information

EntryDatabase: PDB chemical components / ID: CXT
NameName: Carboxyatractyloside

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Chemical information

Composition
Formula: C31H46O18S2 / Number of atoms: 97 / Formula weight: 770.816 / Formal charge: 0
Others

4c9g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CXT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4C9G
History
Create componentJul 21, 2003
Modify descriptorJun 4, 2011
Modify model coordinates codeJan 14, 2014
Other modificationJan 14, 2014
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

ACDLabs 12.01O=C(O)C4(C(=O)O)C5CCC12CC(/C(=C)C1O)CCC2C5(CC(OC3OC(C(OS(=O)(=O)O)C(OS(=O)(=O)O)C3OC(=O)CC(C)C)CO)C4)C
CACTVS 3.385CC(C)CC(=O)O[CH]1[CH](O[CH]2C[C]3(C)[CH]4CC[CH]5C[C]4(CC[CH]3C(C2)(C(O)=O)C(O)=O)[CH](O)C5=C)O[CH](CO)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
OpenEye OEToolkits 1.7.6CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)CC(=O)O[C@H]1[C@H](O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(O)=O)C(O)=O)[C@@H](O)C5=C)O[C@H](CO)[C@@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O
OpenEye OEToolkits 1.7.6CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-/m1/s1

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InChIKey

InChI 1.03AQFATIOBERWBDY-LNQSNDDKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2alpha,8alpha,10alpha,13alpha,15beta)-15-hydroxy-2-{[2-O-(3-methylbutanoyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl]oxy}kaur-16-ene-18,19-dioic acid

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PDB entries

Showing all 6 items

PDB-1okc:
structure of mitochondrial ADP/ATP carrier in complex with carboxyatractyloside

PDB-2c3e:
The bovine mitochondrial ADP-ATP carrier

PDB-4c9g:
Structure of yeast mitochondrial ADP/ATP carrier isoform 2 inhibited by carboxyatractyloside (C2221 crystal form)

PDB-4c9h:
Structure of yeast mitochondrial ADP/ATP carrier isoform 2 inhibited by carboxyatractyloside (P212121 crystal form)

PDB-4c9j:
Structure of yeast mitochondrial ADP/ATP carrier isoform 3 inhibited by carboxyatractyloside (P212121 crystal form)

PDB-4c9q:
Structure of yeast mitochondrial ADP/ATP carrier isoform 3 inhibited by carboxyatractyloside (P21 crystal form)

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