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- ChemComp-AB0: 3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(METHOXYMETH... -

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Basic information

EntryDatabase: PDB chemical components / ID: AB0
NameName: 3,7:6,10:9,14-trianhydro-2,5,11,12,13-pentadeoxy-4-O-(methoxymethyl)-L-arabino-L-allo-tetradec-12-enonic acid
Synonyms: CIGUATOXIN ABC RING FRAGMENT

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Chemical information

Composition
Formula: C16H24O8 / Number of atoms: 48 / Formula weight: 344.357 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: AB0
History
Create componentNov 21, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEBI / Nikkaji / PubChem / SureChEMBL / ZINC / 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 10.04O=C(O)CC2OC1C(O)C3OCC=CCC3OC1CC2OCOC
CACTVS 3.341COCO[CH]1C[CH]2O[CH]3CC=CCO[CH]3[CH](O)[CH]2O[CH]1CC(O)=O
OpenEye OEToolkits 1.5.0COCOC1CC2C(C(C3C(O2)CC=CCO3)O)OC1CC(=O)O

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SMILES CANONICAL

CACTVS 3.341COCO[C@H]1C[C@H]2O[C@H]3CC=CCO[C@@H]3[C@@H](O)[C@@H]2O[C@@H]1CC(O)=O
OpenEye OEToolkits 1.5.0COCO[C@H]1C[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)CC=CCO3)O)O[C@@H]1CC(=O)O

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InChI

InChI 1.03InChI=1S/C16H24O8/c1-20-8-22-10-6-12-16(24-11(10)7-13(17)18)14(19)15-9(23-12)4-2-3-5-21-15/h2-3,9-12,14-16,19H,4-8H2,1H3,(H,17,18)/t9-,10-,11+,12+,14+,15-,16+/m0/s1

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InChIKey

InChI 1.03BUTGPEQQPCQQSZ-RQHZCWAZSA-N

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PDB entries

Showing all 1 items

PDB-2e27:
Crystal structure of Fv fragment of anti-ciguatoxin antibody complexed with ABC-ring of ciguatoxin

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