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- ChemComp-ENE: (4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ENE
NameName: (4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-4,5,6,9,10,13,19,20,21-nonadeoxy-D-arabino-D-allo-D-allo-docosa-4,9,20-trienitol

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Chemical information

Composition
Formula: C22H30O8 / Number of atoms: 60 / Formula weight: 422.469 / Formal charge: 0
Others

2z92

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ENE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Z92
History
Create componentOct 3, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / DrugBank / Nikkaji / PubChem / SureChEMBL / 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 10.04O3C1C(OC(CO)C(O)C=CC1)C=CC4OC2C(O)C5OCC=CCC5OC2CC34
CACTVS 3.341OC[CH]1O[CH]2C=C[CH]3O[CH]4[CH](C[CH]3O[CH]2CC=C[CH]1O)O[CH]5CC=CCO[CH]5[CH]4O
OpenEye OEToolkits 1.5.0C1C=CCOC2C1OC3CC4C(C=CC5C(O4)CC=CC(C(O5)CO)O)OC3C2O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@H]2C=C[C@H]3O[C@@H]4[C@@H](C[C@@H]3O[C@@H]2C\C=C/[C@@H]1O)O[C@H]5CC=CCO[C@@H]5[C@H]4O
OpenEye OEToolkits 1.5.0C1C=CCO[C@H]2[C@H]1O[C@@H]3C[C@H]4[C@@H](C=C[C@H]5[C@H](O4)C\C=C/[C@@H]([C@H](O5)CO)O)O[C@H]3[C@@H]2O

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InChI

InChI 1.03InChI=1S/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2/b4-3-/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1

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InChIKey

InChI 1.03VDRIXSJOPKVWKM-HXGIDPQASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol

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PDB entries

Showing all 1 items

PDB-2z92:
Crystal structure of the Fab fragment of anti-ciguatoxin antibody 10C9 in complex with CTX3C_ABCDE

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