data_ULW
#

_chem_comp.id                                   ULW
_chem_comp.name                                 "[(2~{Z},6~{Z})-3,7,11-trimethyldodeca-2,6-dienyl] 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]propanoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H35 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-01
_chem_comp.pdbx_modified_date                   2021-09-17
_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                       377.518
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ULW
_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       7NQC
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
ULW  N1    N1   N  0  1  N  N  N   -7.234   0.302  -6.207   5.497  -0.849   0.256  N1    ULW   1  
ULW  C4    C1   C  0  1  N  N  N  -10.959  -3.689  -7.021  -2.848   3.091  -2.269  C4    ULW   2  
ULW  C5    C2   C  0  1  N  N  N  -12.495  -2.597  -5.300  -2.320   2.665   0.252  C5    ULW   3  
ULW  C6    C3   C  0  1  N  N  N  -11.732  -2.383  -3.987  -2.593   1.176   0.475  C6    ULW   4  
ULW  C7    C4   C  0  1  N  N  N  -11.061  -3.634  -3.500  -3.067   0.958   1.889  C7    ULW   5  
ULW  C8    C5   C  0  1  N  N  N  -11.690  -4.721  -2.968  -4.269   0.488   2.112  C8    ULW   6  
ULW  C10   C6   C  0  1  N  N  N  -10.935  -5.988  -2.792  -4.692   0.135   3.514  C10   ULW   7  
ULW  C13   C7   C  0  1  N  N  N  -15.703  -3.185  -1.258  -5.963  -2.743  -1.275  C13   ULW   8  
ULW  C15   C8   C  0  1  N  N  N  -15.763  -2.864  -2.715  -6.846  -2.896  -2.516  C15   ULW   9  
ULW  C17   C9   C  0  1  N  N  N   -9.510   1.321  -5.957   3.480   0.338  -0.454  C17   ULW  10  
ULW  C20   C10  C  0  1  N  N  N   -5.306  -0.473  -5.066   6.635  -2.834  -0.167  C20   ULW  11  
ULW  C21   C11  C  0  1  N  N  N   -5.969  -1.661  -5.751   7.497  -1.642  -0.630  C21   ULW  12  
ULW  C22   C12  C  0  1  N  N  N   -7.164  -1.087  -6.501   6.644  -0.437  -0.298  C22   ULW  13  
ULW  O4    O1   O  0  1  N  N  N   -6.118   1.844  -4.832   4.434  -2.762   0.851  O4    ULW  14  
ULW  O3    O2   O  0  1  N  N  N  -10.470   3.302  -7.009   2.416   1.720   1.131  O3    ULW  15  
ULW  C1    C13  C  0  1  N  N  N  -12.123  -0.002  -6.550   0.434   2.587  -0.342  C1    ULW  16  
ULW  O2    O3   O  0  1  N  N  N  -11.511   1.343  -7.353   1.436   1.666  -0.849  O2    ULW  17  
ULW  C3    C14  C  0  1  N  N  N  -11.608  -2.461  -6.496  -1.847   2.882  -1.162  C3    ULW  18  
ULW  C2    C15  C  0  1  N  N  N  -11.451  -1.239  -7.045  -0.564   2.891  -1.429  C2    ULW  19  
ULW  C16   C16  C  0  1  N  N  N  -10.515   2.097  -6.773   2.405   1.292   0.001  C16   ULW  20  
ULW  C19   C17  C  0  1  N  N  N   -6.222   0.720  -5.320   5.385  -2.178   0.378  C19   ULW  21  
ULW  C18   C18  C  0  1  N  N  N   -8.226   1.187  -6.770   4.452   0.078   0.699  C18   ULW  22  
ULW  C9    C19  C  0  1  N  N  N  -13.132  -4.671  -2.558  -5.229   0.301   0.966  C9    ULW  23  
ULW  C11   C20  C  0  1  N  N  N  -13.308  -3.974  -1.210  -5.109  -1.126   0.427  C11   ULW  24  
ULW  C12   C21  C  0  1  N  N  N  -14.730  -3.981  -0.767  -6.084  -1.316  -0.737  C12   ULW  25  
ULW  C14   C22  C  0  1  N  N  N  -16.739  -2.653  -0.335  -6.417  -3.734  -0.201  C14   ULW  26  
ULW  O5    O4   O  0  1  N  N  N   -7.929  -1.696  -7.242   6.950   0.718  -0.502  O5    ULW  27  
ULW  H42   H1   H  0  1  N  N  N  -10.342  -3.433  -7.895  -3.062   4.155  -2.370  H42   ULW  28  
ULW  H43   H2   H  0  1  N  N  N  -10.323  -4.130  -6.240  -2.439   2.711  -3.205  H43   ULW  29  
ULW  H41   H3   H  0  1  N  N  N  -11.732  -4.414  -7.317  -3.768   2.556  -2.031  H41   ULW  30  
ULW  H51   H4   H  0  1  N  N  N  -12.932  -3.607  -5.296  -3.236   3.231   0.420  H51   ULW  31  
ULW  H52   H5   H  0  1  N  N  N  -13.299  -1.850  -5.368  -1.552   3.001   0.948  H52   ULW  32  
ULW  H61   H6   H  0  1  N  N  N  -10.965  -1.611  -4.147  -3.361   0.839  -0.222  H61   ULW  33  
ULW  H62   H7   H  0  1  N  N  N  -12.441  -2.042  -3.219  -1.677   0.609   0.307  H62   ULW  34  
ULW  H7    H8   H  0  1  N  N  N   -9.985  -3.677  -3.578  -2.415   1.189   2.718  H7    ULW  35  
ULW  H102  H9   H  0  0  N  N  N  -11.595  -6.751  -2.353  -5.142   1.007   3.989  H102  ULW  36  
ULW  H103  H10  H  0  0  N  N  N  -10.571  -6.337  -3.770  -5.418  -0.677   3.481  H103  ULW  37  
ULW  H101  H11  H  0  0  N  N  N  -10.079  -5.815  -2.123  -3.820  -0.181   4.088  H101  ULW  38  
ULW  H1    H12  H  0  1  N  N  N  -15.078  -2.297  -1.080  -4.925  -2.945  -1.541  H1    ULW  39  
ULW  H153  H13  H  0  0  N  N  N  -16.623  -2.206  -2.911  -6.523  -2.191  -3.281  H153  ULW  40  
ULW  H151  H14  H  0  0  N  N  N  -14.836  -2.355  -3.017  -6.760  -3.913  -2.899  H151  ULW  41  
ULW  H152  H15  H  0  0  N  N  N  -15.875  -3.794  -3.291  -7.883  -2.695  -2.250  H152  ULW  42  
ULW  H171  H16  H  0  0  N  N  N   -9.301   1.856  -5.019   3.024  -0.602  -0.763  H171  ULW  43  
ULW  H172  H17  H  0  0  N  N  N   -9.910   0.322  -5.728   4.020   0.774  -1.294  H172  ULW  44  
ULW  H2    H18  H  0  1  N  N  N   -5.210  -0.659  -3.986   6.391  -3.482  -1.009  H2    ULW  45  
ULW  H201  H19  H  0  0  N  N  N   -4.310  -0.290  -5.497   7.146  -3.396   0.615  H201  ULW  46  
ULW  H212  H20  H  0  0  N  N  N   -5.269  -2.139  -6.452   8.436  -1.610  -0.079  H212  ULW  47  
ULW  H211  H21  H  0  0  N  N  N   -6.302  -2.398  -5.005   7.682  -1.696  -1.703  H211  ULW  48  
ULW  H12   H22  H  0  1  N  N  N  -13.205  -0.076  -6.735  -0.079   2.135   0.506  H12   ULW  49  
ULW  H11   H23  H  0  1  N  N  N  -11.942   0.104  -5.470   0.918   3.510  -0.024  H11   ULW  50  
ULW  H21   H24  H  0  1  N  N  N  -10.796  -1.150  -7.899  -0.222   3.115  -2.429  H21   ULW  51  
ULW  H182  H25  H  0  0  N  N  N   -7.777   2.187  -6.864   3.911  -0.358   1.539  H182  ULW  52  
ULW  H181  H26  H  0  0  N  N  N   -8.493   0.809  -7.768   4.908   1.018   1.008  H181  ULW  53  
ULW  H92   H27  H  0  1  N  N  N  -13.702  -4.121  -3.322  -6.248   0.473   1.314  H92   ULW  54  
ULW  H91   H28  H  0  1  N  N  N  -13.518  -5.698  -2.482  -4.992   1.010   0.173  H91   ULW  55  
ULW  H111  H29  H  0  0  N  N  N  -12.698  -4.495  -0.457  -4.090  -1.298   0.079  H111  ULW  56  
ULW  H112  H30  H  0  0  N  N  N  -12.968  -2.932  -1.301  -5.347  -1.835   1.220  H112  ULW  57  
ULW  H121  H31  H  0  0  N  N  N  -14.700  -3.774   0.313  -5.846  -0.607  -1.529  H121  ULW  58  
ULW  H3    H32  H  0  1  N  N  N  -15.083  -5.010  -0.933  -7.102  -1.144  -0.389  H3    ULW  59  
ULW  H141  H33  H  0  0  N  N  N  -16.528  -2.994   0.689  -6.330  -4.750  -0.585  H141  ULW  60  
ULW  H142  H34  H  0  0  N  N  N  -16.727  -1.553  -0.365  -5.788  -3.625   0.683  H142  ULW  61  
ULW  H143  H35  H  0  0  N  N  N  -17.729  -3.017  -0.646  -7.454  -3.532   0.064  H143  ULW  62  
#   #
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
ULW  N1   C22   SING  N  N   1  
ULW  N1   C19   SING  N  N   2  
ULW  N1   C18   SING  N  N   3  
ULW  C4   C3    SING  N  N   4  
ULW  C5   C6    SING  N  N   5  
ULW  C5   C3    SING  N  N   6  
ULW  C6   C7    SING  N  N   7  
ULW  C7   C8    DOUB  N  Z   8  
ULW  C8   C10   SING  N  N   9  
ULW  C8   C9    SING  N  N  10  
ULW  C13  C15   SING  N  N  11  
ULW  C13  C12   SING  N  N  12  
ULW  C13  C14   SING  N  N  13  
ULW  C17  C16   SING  N  N  14  
ULW  C17  C18   SING  N  N  15  
ULW  C20  C21   SING  N  N  16  
ULW  C20  C19   SING  N  N  17  
ULW  C21  C22   SING  N  N  18  
ULW  C22  O5    DOUB  N  N  19  
ULW  O4   C19   DOUB  N  N  20  
ULW  O3   C16   DOUB  N  N  21  
ULW  C1   C2    SING  N  N  22  
ULW  O2   C16   SING  N  N  23  
ULW  C3   C2    DOUB  N  Z  24  
ULW  C9   C11   SING  N  N  25  
ULW  C11  C12   SING  N  N  26  
ULW  C1   O2    SING  N  N  27  
ULW  C4   H42   SING  N  N  28  
ULW  C4   H43   SING  N  N  29  
ULW  C4   H41   SING  N  N  30  
ULW  C5   H51   SING  N  N  31  
ULW  C5   H52   SING  N  N  32  
ULW  C6   H61   SING  N  N  33  
ULW  C6   H62   SING  N  N  34  
ULW  C7   H7    SING  N  N  35  
ULW  C10  H102  SING  N  N  36  
ULW  C10  H103  SING  N  N  37  
ULW  C10  H101  SING  N  N  38  
ULW  C13  H1    SING  N  N  39  
ULW  C15  H153  SING  N  N  40  
ULW  C15  H151  SING  N  N  41  
ULW  C15  H152  SING  N  N  42  
ULW  C17  H171  SING  N  N  43  
ULW  C17  H172  SING  N  N  44  
ULW  C20  H2    SING  N  N  45  
ULW  C20  H201  SING  N  N  46  
ULW  C21  H212  SING  N  N  47  
ULW  C21  H211  SING  N  N  48  
ULW  C1   H12   SING  N  N  49  
ULW  C1   H11   SING  N  N  50  
ULW  C2   H21   SING  N  N  51  
ULW  C18  H182  SING  N  N  52  
ULW  C18  H181  SING  N  N  53  
ULW  C9   H92   SING  N  N  54  
ULW  C9   H91   SING  N  N  55  
ULW  C11  H111  SING  N  N  56  
ULW  C11  H112  SING  N  N  57  
ULW  C12  H121  SING  N  N  58  
ULW  C12  H3    SING  N  N  59  
ULW  C14  H141  SING  N  N  60  
ULW  C14  H142  SING  N  N  61  
ULW  C14  H143  SING  N  N  62  
#   #
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
ULW  InChI             InChI                 1.03   "InChI=1S/C22H35NO4/c1-17(2)7-5-8-18(3)9-6-10-19(4)14-16-27-22(26)13-15-23-20(24)11-12-21(23)25/h9,14,17H,5-8,10-13,15-16H2,1-4H3/b18-9-,19-14-"  
ULW  InChIKey          InChI                 1.03   UEVQPHSWLLGCMH-WALGPUPZSA-N  
ULW  SMILES_CANONICAL  CACTVS                3.385  "CC(C)CCCC(\C)=C/CCC(/C)=C\COC(=O)CCN1C(=O)CCC1=O"  
ULW  SMILES            CACTVS                3.385  "CC(C)CCCC(C)=CCCC(C)=CCOC(=O)CCN1C(=O)CCC1=O"  
ULW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)CCC/C(=C\CC/C(=C\COC(=O)CCN1C(=O)CCC1=O)/C)/C"  
ULW  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)CCCC(=CCCC(=CCOC(=O)CCN1C(=O)CCC1=O)C)C"  
#
_pdbx_chem_comp_identifier.comp_id          ULW
_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       "[(2~{Z},6~{Z})-3,7,11-trimethyldodeca-2,6-dienyl] 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]propanoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ULW  "Create component"  2021-03-01  PDBE  
ULW  "Initial release"   2021-09-22  RCSB  
##
