data_EO3
#

_chem_comp.id                                   EO3
_chem_comp.name                                 "docosanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H44 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Behenic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-17
_chem_comp.pdbx_modified_date                   2021-03-01
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       340.584
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EO3
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6LQ8
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
EO3  C10   C1   C  0  1  N  N  N  -64.766  30.787  -11.329   -3.076  -0.421   0.001  C10   EO3   1  
EO3  C13   C2   C  0  1  N  N  N  -62.722  28.056  -13.052    0.659   0.517  -0.002  C13   EO3   2  
EO3  C15   C3   C  0  1  N  N  N  -62.590  25.852  -11.740    3.157   0.553  -0.002  C15   EO3   3  
EO3  C17   C4   C  0  1  N  N  N  -60.694  26.011  -13.524    5.655   0.589  -0.002  C17   EO3   4  
EO3  C20   C5   C  0  1  N  N  N  -60.678  27.167  -17.302    9.415  -0.240   0.001  C20   EO3   5  
EO3  C21   C6   C  0  1  N  N  N  -61.919  26.329  -17.605   10.652   0.661  -0.002  C21   EO3   6  
EO3  C22   C7   C  0  1  N  N  N  -62.605  26.499  -18.961   11.895  -0.191   0.001  C22   EO3   7  
EO3  C01   C8   C  0  1  N  N  N  -64.341  35.079   -4.070  -14.330   0.300  -0.001  C01   EO3   8  
EO3  C02   C9   C  0  1  N  N  N  -64.757  36.108   -5.130  -13.069  -0.565   0.002  C02   EO3   9  
EO3  C03   C10  C  0  1  N  N  N  -66.281  36.183   -5.290  -11.832   0.336  -0.001  C03   EO3  10  
EO3  C04   C11  C  0  1  N  N  N  -66.844  34.857   -5.824  -10.570  -0.529   0.002  C04   EO3  11  
EO3  C05   C12  C  0  1  N  N  N  -67.013  34.794   -7.352   -9.334   0.373  -0.001  C05   EO3  12  
EO3  C06   C13  C  0  1  N  N  N  -65.673  34.694   -8.132   -8.072  -0.493   0.002  C06   EO3  13  
EO3  C07   C14  C  0  1  N  N  N  -65.117  33.262   -8.318   -6.836   0.409  -0.001  C07   EO3  14  
EO3  C08   C15  C  0  1  N  N  N  -65.193  32.744   -9.769   -5.574  -0.457   0.002  C08   EO3  15  
EO3  C09   C16  C  0  1  N  N  N  -65.054  31.215   -9.874   -4.338   0.445  -0.001  C09   EO3  16  
EO3  C11   C17  C  0  1  N  N  N  -63.568  29.830  -11.471   -1.839   0.481  -0.002  C11   EO3  17  
EO3  C12   C18  C  0  1  N  N  N  -63.435  29.396  -12.938   -0.577  -0.384   0.001  C12   EO3  18  
EO3  C14   C19  C  0  1  N  N  N  -63.497  26.873  -12.438    1.921  -0.349   0.001  C14   EO3  19  
EO3  C16   C20  C  0  1  N  N  N  -61.690  25.122  -12.758    4.419  -0.312   0.001  C16   EO3  20  
EO3  C18   C21  C  0  1  N  N  N  -60.974  25.994  -15.033    6.917  -0.276   0.001  C18   EO3  21  
EO3  C19   C22  C  0  1  N  N  N  -60.219  27.058  -15.836    8.153   0.625  -0.002  C19   EO3  22  
EO3  O23   O1   O  0  1  N  N  N  -62.019  26.420  -20.001   11.801  -1.396   0.004  O23   EO3  23  
EO3  O1    O2   O  0  1  N  Y  N  -64.401  26.701  -18.989   13.106   0.388  -0.001  O1    EO3  24  
EO3  H101  H1   H  0  0  N  N  N  -64.560  31.690  -11.922   -3.067  -1.047   0.893  H101  EO3  25  
EO3  H102  H2   H  0  0  N  N  N  -65.660  30.284  -11.726   -3.067  -1.053  -0.887  H102  EO3  26  
EO3  H132  H3   H  0  0  N  N  N  -62.556  27.843  -14.118    0.650   1.143  -0.894  H132  EO3  27  
EO3  H131  H4   H  0  0  N  N  N  -61.752  28.137  -12.539    0.650   1.149   0.886  H131  EO3  28  
EO3  H152  H5   H  0  0  N  N  N  -63.216  25.113  -11.219    3.148   1.179  -0.894  H152  EO3  29  
EO3  H151  H6   H  0  0  N  N  N  -61.955  26.375  -11.010    3.148   1.185   0.886  H151  EO3  30  
EO3  H172  H7   H  0  0  N  N  N  -59.673  25.641  -13.345    5.646   1.215  -0.894  H172  EO3  31  
EO3  H171  H8   H  0  0  N  N  N  -60.780  27.044  -13.156    5.646   1.221   0.886  H171  EO3  32  
EO3  H201  H9   H  0  0  N  N  N  -59.858  26.826  -17.952    9.424  -0.872  -0.887  H201  EO3  33  
EO3  H202  H10  H  0  0  N  N  N  -60.905  28.221  -17.520    9.424  -0.867   0.893  H202  EO3  34  
EO3  H212  H11  H  0  0  N  N  N  -62.666  26.565  -16.832   10.643   1.287  -0.894  H212  EO3  35  
EO3  H211  H12  H  0  0  N  N  N  -61.625  25.272  -17.521   10.643   1.293   0.886  H211  EO3  36  
EO3  H012  H13  H  0  0  N  N  N  -63.244  35.059   -3.989  -14.340   0.933   0.887  H012  EO3  37  
EO3  H013  H14  H  0  0  N  N  N  -64.775  35.357   -3.099  -14.340   0.927  -0.893  H013  EO3  38  
EO3  H011  H15  H  0  0  N  N  N  -64.705  34.083   -4.363  -15.211  -0.342   0.001  H011  EO3  39  
EO3  H022  H16  H  0  0  N  N  N  -64.312  35.824   -6.095  -13.059  -1.191   0.894  H022  EO3  40  
EO3  H021  H17  H  0  0  N  N  N  -64.382  37.098   -4.831  -13.059  -1.197  -0.886  H021  EO3  41  
EO3  H032  H18  H  0  0  N  N  N  -66.529  36.990   -5.996  -11.841   0.963  -0.893  H032  EO3  42  
EO3  H031  H19  H  0  0  N  N  N  -66.735  36.399   -4.312  -11.841   0.969   0.887  H031  EO3  43  
EO3  H041  H20  H  0  0  N  N  N  -67.830  34.694   -5.364  -10.561  -1.155   0.894  H041  EO3  44  
EO3  H042  H21  H  0  0  N  N  N  -66.161  34.049   -5.522  -10.561  -1.161  -0.886  H042  EO3  45  
EO3  H051  H22  H  0  0  N  N  N  -67.537  35.704   -7.680   -9.343   0.999  -0.893  H051  EO3  46  
EO3  H052  H23  H  0  0  N  N  N  -67.622  33.911   -7.597   -9.343   1.005   0.887  H052  EO3  47  
EO3  H062  H24  H  0  0  N  N  N  -64.919  35.282   -7.588   -8.063  -1.119   0.894  H062  EO3  48  
EO3  H061  H25  H  0  0  N  N  N  -65.828  35.130   -9.130   -8.063  -1.125  -0.886  H061  EO3  49  
EO3  H071  H26  H  0  0  N  N  N  -65.695  32.580   -7.676   -6.845   1.035  -0.893  H071  EO3  50  
EO3  H072  H27  H  0  0  N  N  N  -64.063  33.256   -8.003   -6.845   1.041   0.887  H072  EO3  51  
EO3  H082  H28  H  0  0  N  N  N  -64.383  33.210  -10.349   -5.565  -1.083   0.893  H082  EO3  52  
EO3  H081  H29  H  0  0  N  N  N  -66.164  33.037  -10.195   -5.565  -1.089  -0.887  H081  EO3  53  
EO3  H092  H30  H  0  0  N  N  N  -65.990  30.744   -9.539   -4.347   1.077   0.887  H092  EO3  54  
EO3  H091  H31  H  0  0  N  N  N  -64.226  30.884   -9.230   -4.347   1.071  -0.893  H091  EO3  55  
EO3  H112  H32  H  0  0  N  N  N  -63.729  28.944  -10.839   -1.849   1.107  -0.893  H112  EO3  56  
EO3  H111  H33  H  0  0  N  N  N  -62.648  30.344  -11.155   -1.849   1.113   0.886  H111  EO3  57  
EO3  H121  H34  H  0  0  N  N  N  -62.860  30.156  -13.487   -0.568  -1.017  -0.887  H121  EO3  58  
EO3  H122  H35  H  0  0  N  N  N  -64.439  29.307  -13.379   -0.568  -1.011   0.893  H122  EO3  59  
EO3  H142  H36  H  0  0  N  N  N  -64.211  27.268  -11.700    1.930  -0.975   0.893  H142  EO3  60  
EO3  H141  H37  H  0  0  N  N  N  -64.046  26.361  -13.241    1.930  -0.981  -0.887  H141  EO3  61  
EO3  H161  H38  H  0  0  N  N  N  -62.342  24.632  -13.496    4.428  -0.939   0.893  H161  EO3  62  
EO3  H162  H39  H  0  0  N  N  N  -61.114  24.359  -12.214    4.428  -0.945  -0.887  H162  EO3  63  
EO3  H181  H40  H  0  0  N  N  N  -62.052  26.152  -15.183    6.926  -0.903   0.893  H181  EO3  64  
EO3  H182  H41  H  0  0  N  N  N  -60.691  25.005  -15.423    6.926  -0.908  -0.887  H182  EO3  65  
EO3  H191  H42  H  0  0  N  N  N  -59.148  26.807  -15.825    8.144   1.257   0.886  H191  EO3  66  
EO3  H192  H43  H  0  0  N  N  N  -60.372  28.033  -15.351    8.144   1.251  -0.894  H192  EO3  67  
EO3  H1    H44  H  0  1  N  N  N  -64.704  26.724  -19.889   13.873  -0.200   0.001  H1    EO3  68  
#   #
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
EO3  O23  C22   DOUB  N  N   1  
EO3  C22  C21   SING  N  N   2  
EO3  C21  C20   SING  N  N   3  
EO3  C20  C19   SING  N  N   4  
EO3  C19  C18   SING  N  N   5  
EO3  C18  C17   SING  N  N   6  
EO3  C17  C16   SING  N  N   7  
EO3  C13  C12   SING  N  N   8  
EO3  C13  C14   SING  N  N   9  
EO3  C12  C11   SING  N  N  10  
EO3  C16  C15   SING  N  N  11  
EO3  C14  C15   SING  N  N  12  
EO3  C11  C10   SING  N  N  13  
EO3  C10  C09   SING  N  N  14  
EO3  C09  C08   SING  N  N  15  
EO3  C08  C07   SING  N  N  16  
EO3  C07  C06   SING  N  N  17  
EO3  C06  C05   SING  N  N  18  
EO3  C05  C04   SING  N  N  19  
EO3  C04  C03   SING  N  N  20  
EO3  C03  C02   SING  N  N  21  
EO3  C02  C01   SING  N  N  22  
EO3  C22  O1    SING  N  N  23  
EO3  C10  H101  SING  N  N  24  
EO3  C10  H102  SING  N  N  25  
EO3  C13  H132  SING  N  N  26  
EO3  C13  H131  SING  N  N  27  
EO3  C15  H152  SING  N  N  28  
EO3  C15  H151  SING  N  N  29  
EO3  C17  H172  SING  N  N  30  
EO3  C17  H171  SING  N  N  31  
EO3  C20  H201  SING  N  N  32  
EO3  C20  H202  SING  N  N  33  
EO3  C21  H212  SING  N  N  34  
EO3  C21  H211  SING  N  N  35  
EO3  C01  H012  SING  N  N  36  
EO3  C01  H013  SING  N  N  37  
EO3  C01  H011  SING  N  N  38  
EO3  C02  H022  SING  N  N  39  
EO3  C02  H021  SING  N  N  40  
EO3  C03  H032  SING  N  N  41  
EO3  C03  H031  SING  N  N  42  
EO3  C04  H041  SING  N  N  43  
EO3  C04  H042  SING  N  N  44  
EO3  C05  H051  SING  N  N  45  
EO3  C05  H052  SING  N  N  46  
EO3  C06  H062  SING  N  N  47  
EO3  C06  H061  SING  N  N  48  
EO3  C07  H071  SING  N  N  49  
EO3  C07  H072  SING  N  N  50  
EO3  C08  H082  SING  N  N  51  
EO3  C08  H081  SING  N  N  52  
EO3  C09  H092  SING  N  N  53  
EO3  C09  H091  SING  N  N  54  
EO3  C11  H112  SING  N  N  55  
EO3  C11  H111  SING  N  N  56  
EO3  C12  H121  SING  N  N  57  
EO3  C12  H122  SING  N  N  58  
EO3  C14  H142  SING  N  N  59  
EO3  C14  H141  SING  N  N  60  
EO3  C16  H161  SING  N  N  61  
EO3  C16  H162  SING  N  N  62  
EO3  C18  H181  SING  N  N  63  
EO3  C18  H182  SING  N  N  64  
EO3  C19  H191  SING  N  N  65  
EO3  C19  H192  SING  N  N  66  
EO3  O1   H1    SING  N  N  67  
#   #
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
EO3  InChI             InChI                 1.03   "InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)"  
EO3  InChIKey          InChI                 1.03   UKMSUNONTOPOIO-UHFFFAOYSA-N  
EO3  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCCCCCCCCCCCCCCCC(O)=O"  
EO3  SMILES            CACTVS                3.385  "CCCCCCCCCCCCCCCCCCCCCC(O)=O"  
EO3  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCCCCCCCCCCCCCCCCCCC(=O)O"  
EO3  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCCCCCCCCCCCCCCCCCCC(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          EO3
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "docosanoic 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
EO3  "Create component"  2020-01-17  PDBJ  
EO3  "Initial release"   2020-11-25  RCSB  
EO3  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     EO3
_pdbx_chem_comp_synonyms.name        "Behenic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
