Chemical Components in the PDB

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AB0 : Summary

Code

AB0

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 3,7:6,10:9,14-trianhydro-2,5,11,12,13-pentadeoxy-4-O-(methoxymethyl)-L-arabino-L-allo-tetradec-12-enonic acid

Formula

C16 H24 O8

Formal charge

0

Molecular weight

344.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC2OC1C(O)C3OCC=CCC3OC1CC2OCOC
SMILES CACTVS 3.341 COCO[CH]1C[CH]2O[CH]3CC=CCO[CH]3[CH](O)[CH]2O[CH]1CC(O)=O
SMILES OpenEye OEToolkits 1.5.0 COCOC1CC2C(C(C3C(O2)CC=CCO3)O)OC1CC(=O)O
Canonical SMILES CACTVS 3.341 COCO[C@H]1C[C@H]2O[C@H]3CC=CCO[C@@H]3[C@@H](O)[C@@H]2O[C@@H]1CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 COCO[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

IUPAC InChI

InChI=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

IUPAC InChI key

BUTGPEQQPCQQSZ-RQHZCWAZSA-N
AB0

wwPDB Information

Atom count

48 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-11-21

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned