data_AB0
#

_chem_comp.id                                   AB0
_chem_comp.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"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H24 O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "CIGUATOXIN ABC RING FRAGMENT"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-11-21
_chem_comp.pdbx_modified_date                   2021-03-01
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       344.357
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AB0
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
AB0  C22   C22   C  0  1  N  N  N  -2.205  -2.941  18.914   9.987  -4.447   4.292  C22   AB0   1  
AB0  O21   O21   O  0  1  N  N  N  -1.087  -3.672  19.426   9.325  -4.381   3.036  O21   AB0   2  
AB0  C20   C20   C  0  1  N  N  N  -1.390  -4.194  20.728   8.593  -5.572   2.747  C20   AB0   3  
AB0  O17   O17   O  0  1  N  N  N  -1.515  -3.134  21.689   7.554  -5.858   3.683  O17   AB0   4  
AB0  C14   C14   C  0  1  N  N  S  -0.233  -2.608  22.068   6.611  -4.798   3.780  C14   AB0   5  
AB0  C15   C15   C  0  1  N  N  N   0.134  -1.394  21.207   5.966  -4.560   2.415  C15   AB0   6  
AB0  C10   C10   C  0  1  N  N  R   1.411  -0.728  21.730   4.826  -3.556   2.540  C10   AB0   7  
AB0  O11   O11   O  0  1  N  N  N   1.652   0.495  21.017   4.156  -3.431   1.291  O11   AB0   8  
AB0  C05   C05   C  0  1  N  N  S   2.851   1.186  21.409   3.146  -2.409   1.316  C05   AB0   9  
AB0  C06   C06   C  0  1  N  N  N   2.870   2.369  20.433   2.603  -2.316  -0.116  C06   AB0  10  
AB0  C07   C07   C  0  1  N  N  N   3.727   3.436  20.680   1.674  -1.176  -0.395  C07   AB0  11  
AB0  C01   C01   C  0  1  N  N  N   4.524   3.773  21.769   0.608  -0.835   0.340  C01   AB0  12  
AB0  C02   C02   C  0  1  N  N  N   4.733   3.113  22.974   0.147  -1.541   1.572  C02   AB0  13  
AB0  O03   O03   O  0  1  N  N  N   4.148   1.852  23.338   1.176  -1.639   2.548  O03   AB0  14  
AB0  C04   C04   C  0  1  N  N  R   2.817   1.547  22.892   2.067  -2.742   2.361  C04   AB0  15  
AB0  C08   C08   C  0  1  N  N  R   2.463   0.296  23.702   2.705  -3.023   3.732  C08   AB0  16  
AB0  O16   O16   O  0  1  N  N  N   2.295   0.646  25.078   1.710  -3.545   4.616  O16   AB0  17  
AB0  C09   C09   C  0  1  N  N  S   1.187  -0.374  23.192   3.847  -4.028   3.610  C09   AB0  18  
AB0  O12   O12   O  0  1  N  N  N   0.931  -1.578  23.931   4.522  -4.143   4.865  O12   AB0  19  
AB0  C13   C13   C  0  1  N  N  R  -0.315  -2.162  23.521   5.549  -5.142   4.834  C13   AB0  20  
AB0  C18   C18   C  0  1  N  N  N  -0.636  -3.354  24.425   6.151  -5.226   6.233  C18   AB0  21  
AB0  C19   C19   C  0  1  N  N  N  -0.752  -2.907  25.883   5.108  -5.536   7.272  C19   AB0  22  
AB0  O23   O23   O  0  1  N  N  N  -1.454  -1.943  26.184   5.684  -5.592   8.500  O23   AB0  23  
AB0  O24   O24   O  0  1  N  N  N  -0.135  -3.504  26.766   3.916  -5.716   7.072  O24   AB0  24  
AB0  H23   H23   H  0  1  N  N  N  -1.408  -1.798  27.122   5.029  -5.794   9.203  H23   AB0  25  
AB0  H181  1H18  H  0  0  N  N  N  -1.590  -3.800  24.108   6.908  -6.013   6.248  H181  AB0  26  
AB0  H182  2H18  H  0  0  N  N  N   0.176  -4.091  24.343   6.617  -4.268   6.478  H182  AB0  27  
AB0  H13   H13   H  0  1  N  N  N  -1.116  -1.413  23.609   5.095  -6.117   4.617  H13   AB0  28  
AB0  H09   H09   H  0  1  N  N  N   0.328   0.303  23.313   3.419  -5.007   3.352  H09   AB0  29  
AB0  H08   H08   H  0  1  N  N  N   3.291  -0.419  23.587   3.058  -2.093   4.193  H08   AB0  30  
AB0  H16   H16   H  0  1  N  N  N   2.258  -0.144  25.604   0.864  -3.181   4.319  H16   AB0  31  
AB0  H04   H04   H  0  1  N  N  N   2.108   2.378  23.023   1.499  -3.635   2.066  H04   AB0  32  
AB0  H021  1H02  H  0  0  N  N  N   5.818   2.934  23.007  -0.650  -0.941   2.026  H021  AB0  33  
AB0  H022  2H02  H  0  0  N  N  N   4.220   3.790  23.673  -0.292  -2.518   1.340  H022  AB0  34  
AB0  H01   H01   H  0  1  N  N  N   5.069   4.699  21.660  -0.001  -0.001  -0.000  H01   AB0  35  
AB0  H07   H07   H  0  1  N  N  N   3.785   4.143  19.865   1.876  -0.599  -1.294  H07   AB0  36  
AB0  H061  1H06  H  0  0  N  N  N   3.159   1.959  19.454   2.124  -3.260  -0.407  H061  AB0  37  
AB0  H062  2H06  H  0  0  N  N  N   1.864   2.806  20.521   3.461  -2.219  -0.796  H062  AB0  38  
AB0  H05   H05   H  0  1  N  N  N   3.782   0.604  21.340   3.624  -1.451   1.563  H05   AB0  39  
AB0  H10   H10   H  0  1  N  N  N   2.264  -1.410  21.600   5.262  -2.586   2.818  H10   AB0  40  
AB0  H151  1H15  H  0  0  N  N  N   0.299  -1.724  20.171   5.600  -5.506   1.995  H151  AB0  41  
AB0  H152  2H15  H  0  0  N  N  N  -0.690  -0.666  21.250   6.714  -4.207   1.694  H152  AB0  42  
AB0  H14   H14   H  0  1  N  N  N   0.532  -3.386  21.928   7.150  -3.891   4.079  H14   AB0  43  
AB0  H201  1H20  H  0  0  N  N  N  -2.339  -4.747  20.680   9.278  -6.427   2.725  H201  AB0  44  
AB0  H202  2H20  H  0  0  N  N  N  -0.571  -4.858  21.041   8.166  -5.477   1.742  H202  AB0  45  
AB0  H221  1H22  H  0  0  N  N  N  -2.924  -2.753  19.725   9.601  -5.294   4.864  H221  AB0  46  
AB0  H222  2H22  H  0  0  N  N  N  -1.858  -1.982  18.502   9.820  -3.517   4.842  H222  AB0  47  
AB0  H223  3H22  H  0  0  N  N  N  -2.693  -3.526  18.120  11.058  -4.581   4.123  H223  AB0  48  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
AB0  C22  O21   SING  N  N   1  
AB0  C22  H221  SING  N  N   2  
AB0  C22  H222  SING  N  N   3  
AB0  C22  H223  SING  N  N   4  
AB0  O21  C20   SING  N  N   5  
AB0  C20  O17   SING  N  N   6  
AB0  C20  H201  SING  N  N   7  
AB0  C20  H202  SING  N  N   8  
AB0  O17  C14   SING  N  N   9  
AB0  C14  C15   SING  N  N  10  
AB0  C14  C13   SING  N  N  11  
AB0  C14  H14   SING  N  N  12  
AB0  C15  C10   SING  N  N  13  
AB0  C15  H151  SING  N  N  14  
AB0  C15  H152  SING  N  N  15  
AB0  C10  O11   SING  N  N  16  
AB0  C10  C09   SING  N  N  17  
AB0  C10  H10   SING  N  N  18  
AB0  O11  C05   SING  N  N  19  
AB0  C05  C06   SING  N  N  20  
AB0  C05  C04   SING  N  N  21  
AB0  C05  H05   SING  N  N  22  
AB0  C06  C07   SING  N  N  23  
AB0  C06  H061  SING  N  N  24  
AB0  C06  H062  SING  N  N  25  
AB0  C07  C01   DOUB  N  N  26  
AB0  C07  H07   SING  N  N  27  
AB0  C01  C02   SING  N  N  28  
AB0  C01  H01   SING  N  N  29  
AB0  C02  O03   SING  N  N  30  
AB0  C02  H021  SING  N  N  31  
AB0  C02  H022  SING  N  N  32  
AB0  O03  C04   SING  N  N  33  
AB0  C04  C08   SING  N  N  34  
AB0  C04  H04   SING  N  N  35  
AB0  C08  C09   SING  N  N  36  
AB0  C08  H08   SING  N  N  37  
AB0  C08  O16   SING  N  N  38  
AB0  O16  H16   SING  N  N  39  
AB0  C09  O12   SING  N  N  40  
AB0  C09  H09   SING  N  N  41  
AB0  O12  C13   SING  N  N  42  
AB0  C13  C18   SING  N  N  43  
AB0  C13  H13   SING  N  N  44  
AB0  C18  C19   SING  N  N  45  
AB0  C18  H181  SING  N  N  46  
AB0  C18  H182  SING  N  N  47  
AB0  C19  O23   SING  N  N  48  
AB0  C19  O24   DOUB  N  N  49  
AB0  O23  H23   SING  N  N  50  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
AB0  SMILES            ACDLabs               10.04  "O=C(O)CC2OC1C(O)C3OCC=CCC3OC1CC2OCOC"  
AB0  SMILES_CANONICAL  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"  
AB0  SMILES            CACTVS                3.341  "COCO[CH]1C[CH]2O[CH]3CC=CCO[CH]3[CH](O)[CH]2O[CH]1CC(O)=O"  
AB0  SMILES_CANONICAL  "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"  
AB0  SMILES            "OpenEye OEToolkits"  1.5.0  "COCOC1CC2C(C(C3C(O2)CC=CCO3)O)OC1CC(=O)O"  
AB0  InChI             InChI                 1.03   "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"  
AB0  InChIKey          InChI                 1.03   BUTGPEQQPCQQSZ-RQHZCWAZSA-N  
#
_pdbx_chem_comp_identifier.comp_id          AB0
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  10.04
_pdbx_chem_comp_identifier.identifier       "3,7:6,10:9,14-trianhydro-2,5,11,12,13-pentadeoxy-4-O-(methoxymethyl)-L-arabino-L-allo-tetradec-12-enonic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AB0  "Create component"   2006-11-21  RCSB  
AB0  "Modify descriptor"  2011-06-04  RCSB  
AB0  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     AB0
_pdbx_chem_comp_synonyms.name        "CIGUATOXIN ABC RING FRAGMENT"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
