data_C3L
#

_chem_comp.id                                   C3L
_chem_comp.name                                 "2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H26 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-04-05
_chem_comp.pdbx_modified_date                   2020-04-03
_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                       338.395
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    C3L
_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       6JRC
_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
C3L  CAA  C1   C  0  1  N  N  N  -29.670   -9.566  -0.162   9.683   1.072   0.659  CAA  C3L   1  
C3L  CAF  C2   C  0  1  N  N  N  -28.255   -4.926   0.851  -1.339  -0.385  -0.975  CAF  C3L   2  
C3L  CAG  C3   C  0  1  N  N  N  -28.199   -5.613  -0.304  -2.354   0.391  -0.616  CAG  C3L   3  
C3L  CAH  C4   C  0  1  Y  N  N  -32.036   -6.725  -1.861  -6.033  -1.360   0.642  CAH  C3L   4  
C3L  CAI  C5   C  0  1  Y  N  N  -30.542   -6.415   0.004  -3.765  -1.596  -0.139  CAI  C3L   5  
C3L  CAJ  C6   C  0  1  N  N  N  -27.010   -4.417   1.538  -0.039   0.234  -1.422  CAJ  C3L   6  
C3L  CAK  C7   C  0  1  N  N  N  -27.133   -4.881   2.991   1.108  -0.319  -0.574  CAK  C3L   7  
C3L  CAL  C8   C  0  1  N  N  N  -27.514  -10.090   2.331   5.995   0.010   0.382  CAL  C3L   8  
C3L  CAM  C9   C  0  1  N  N  N  -28.052  -11.092   1.269   7.294   0.728   0.013  CAM  C3L   9  
C3L  CAN  C10  C  0  1  N  N  N  -27.664   -6.322   3.131   2.427   0.308  -1.029  CAN  C3L  10  
C3L  CAO  C11  C  0  1  N  N  N  -27.447   -8.586   1.915   4.873   0.473  -0.550  CAO  C3L  11  
C3L  CAQ  C12  C  0  1  N  N  N  -28.813   -5.595  -3.175  -4.573   2.070   0.174  CAQ  C3L  12  
C3L  CAR  C13  C  0  1  Y  N  N  -31.799   -6.776  -0.491  -4.966  -2.164   0.265  CAR  C3L  13  
C3L  CAS  C14  C  0  1  Y  N  N  -31.003   -6.352  -2.657  -5.913   0.019   0.615  CAS  C3L  14  
C3L  CAT  C15  C  0  1  Y  N  N  -29.499   -6.080  -0.867  -3.626  -0.214  -0.177  CAT  C3L  15  
C3L  CAU  C16  C  0  1  Y  N  N  -29.785   -6.043  -2.169  -4.708   0.608   0.205  CAU  C3L  16  
C3L  CAV  C17  C  0  1  N  N  S  -28.614  -10.654  -0.093   8.416   0.265   0.945  CAV  C3L  17  
C3L  CAW  C18  C  0  1  N  N  R  -26.700   -7.459   2.732   3.574  -0.245  -0.181  CAW  C3L  18  
C3L  OAB  O1   O  0  1  N  N  N  -29.191   -5.153  -4.349  -4.174   2.665   1.156  OAB  C3L  19  
C3L  OAC  O2   O  0  1  N  N  N  -32.808   -7.064   0.381  -5.098  -3.515   0.291  OAC  C3L  20  
C3L  OAD  O3   O  0  1  N  N  N  -31.268   -6.243  -3.933  -6.959   0.799   0.985  OAD  C3L  21  
C3L  OAE  O4   O  0  1  N  N  N  -26.136   -7.825   3.987   3.717  -1.645  -0.428  OAE  C3L  22  
C3L  OAP  O5   O  0  1  N  N  N  -27.686   -5.597  -2.692  -4.892   2.753  -0.944  OAP  C3L  23  
C3L  OAV  O6   O  0  1  N  N  N  -29.422  -11.642  -0.836   8.675  -1.123   0.726  OAV  C3L  24  
C3L  H1   H1   H  0  1  N  N  N  -29.302   -8.664   0.348   9.485   2.131   0.826  H1   C3L  25  
C3L  H2   H2   H  0  1  N  N  N  -29.885   -9.330  -1.215  10.482   0.742   1.323  H2   C3L  26  
C3L  H3   H3   H  0  1  N  N  N  -30.589   -9.916   0.330   9.985   0.919  -0.377  H3   C3L  27  
C3L  H4   H4   H  0  1  N  N  N  -29.218   -4.733   1.300  -1.444  -1.459  -0.945  H4   C3L  28  
C3L  H5   H5   H  0  1  N  N  N  -27.261   -5.816  -0.799  -2.249   1.466  -0.645  H5   C3L  29  
C3L  H6   H6   H  0  1  N  N  N  -33.003   -6.972  -2.274  -6.963  -1.812   0.954  H6   C3L  30  
C3L  H7   H7   H  0  1  N  N  N  -30.374   -6.394   1.071  -2.941  -2.230  -0.430  H7   C3L  31  
C3L  H8   H8   H  0  1  N  N  N  -26.110   -4.845   1.072   0.135  -0.007  -2.471  H8   C3L  32  
C3L  H9   H9   H  0  1  N  N  N  -26.963   -3.319   1.487  -0.091   1.316  -1.302  H9   C3L  33  
C3L  H10  H10  H  0  1  N  N  N  -26.139   -4.829   3.459   0.933  -0.079   0.475  H10  C3L  34  
C3L  H11  H11  H  0  1  N  N  N  -27.822   -4.203   3.516   1.160  -1.401  -0.695  H11  C3L  35  
C3L  H12  H12  H  0  1  N  N  N  -28.165  -10.161   3.215   6.132  -1.066   0.279  H12  C3L  36  
C3L  H13  H13  H  0  1  N  N  N  -28.860  -11.651   1.763   7.559   0.493  -1.018  H13  C3L  37  
C3L  H14  H14  H  0  1  N  N  N  -28.561   -6.409   2.500   2.602   0.067  -2.077  H14  C3L  38  
C3L  H15  H15  H  0  1  N  N  N  -27.940   -6.474   4.185   2.375   1.390  -0.908  H15  C3L  39  
C3L  H16  H16  H  0  1  N  N  N  -26.990   -8.577   0.915   4.736   1.549  -0.446  H16  C3L  40  
C3L  H17  H17  H  0  1  N  N  N  -28.493   -8.253   1.843   5.138   0.238  -1.581  H17  C3L  41  
C3L  H18  H18  H  0  1  N  N  N  -27.767  -10.348  -0.724   8.113   0.419   1.981  H18  C3L  42  
C3L  H19  H19  H  0  1  N  N  N  -25.920   -7.035   2.083   3.356  -0.082   0.875  H19  C3L  43  
C3L  H20  H20  H  0  1  N  N  N  -32.471   -7.057   1.269  -5.423  -3.894  -0.537  H20  C3L  44  
C3L  H21  H21  H  0  1  N  N  N  -30.545   -5.809  -4.371  -7.551   1.034   0.257  H21  C3L  45  
C3L  H22  H22  H  0  1  N  N  N  -25.717   -7.068   4.379   3.912  -1.864  -1.349  H22  C3L  46  
C3L  H23  H23  H  0  1  N  N  N  -27.075   -5.214  -3.311  -4.787   3.714  -0.917  H23  C3L  47  
C3L  H24  H24  H  0  1  N  N  N  -28.933  -12.452  -0.920   8.949  -1.334  -0.177  H24  C3L  48  
C3L  H25  H25  H  0  1  N  N  N  -27.217  -11.773   1.046   7.157   1.804   0.117  H25  C3L  49  
C3L  H26  H26  H  0  1  N  N  N  -26.495  -10.406   2.600   5.730   0.245   1.413  H26  C3L  50  
#   #
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
C3L  OAB  CAQ  DOUB  N  N   1  
C3L  OAD  CAS  SING  N  N   2  
C3L  CAQ  OAP  SING  N  N   3  
C3L  CAQ  CAU  SING  N  N   4  
C3L  CAS  CAU  DOUB  Y  N   5  
C3L  CAS  CAH  SING  Y  N   6  
C3L  CAU  CAT  SING  Y  N   7  
C3L  CAH  CAR  DOUB  Y  N   8  
C3L  CAT  CAG  SING  N  N   9  
C3L  CAT  CAI  DOUB  Y  N  10  
C3L  OAV  CAV  SING  N  N  11  
C3L  CAR  CAI  SING  Y  N  12  
C3L  CAR  OAC  SING  N  N  13  
C3L  CAG  CAF  DOUB  N  E  14  
C3L  CAA  CAV  SING  N  N  15  
C3L  CAV  CAM  SING  N  N  16  
C3L  CAF  CAJ  SING  N  N  17  
C3L  CAM  CAL  SING  N  N  18  
C3L  CAJ  CAK  SING  N  N  19  
C3L  CAO  CAL  SING  N  N  20  
C3L  CAO  CAW  SING  N  N  21  
C3L  CAW  CAN  SING  N  N  22  
C3L  CAW  OAE  SING  N  N  23  
C3L  CAK  CAN  SING  N  N  24  
C3L  CAA  H1   SING  N  N  25  
C3L  CAA  H2   SING  N  N  26  
C3L  CAA  H3   SING  N  N  27  
C3L  CAF  H4   SING  N  N  28  
C3L  CAG  H5   SING  N  N  29  
C3L  CAH  H6   SING  N  N  30  
C3L  CAI  H7   SING  N  N  31  
C3L  CAJ  H8   SING  N  N  32  
C3L  CAJ  H9   SING  N  N  33  
C3L  CAK  H10  SING  N  N  34  
C3L  CAK  H11  SING  N  N  35  
C3L  CAL  H12  SING  N  N  36  
C3L  CAM  H13  SING  N  N  37  
C3L  CAN  H14  SING  N  N  38  
C3L  CAN  H15  SING  N  N  39  
C3L  CAO  H16  SING  N  N  40  
C3L  CAO  H17  SING  N  N  41  
C3L  CAV  H18  SING  N  N  42  
C3L  CAW  H19  SING  N  N  43  
C3L  OAC  H20  SING  N  N  44  
C3L  OAD  H21  SING  N  N  45  
C3L  OAE  H22  SING  N  N  46  
C3L  OAP  H23  SING  N  N  47  
C3L  OAV  H24  SING  N  N  48  
C3L  CAM  H25  SING  N  N  49  
C3L  CAL  H26  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
C3L  InChI             InChI                 1.03   "InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14+/m0/s1"  
C3L  InChIKey          InChI                 1.03   RSYOKTAWJDYBRR-QDKLYSGJSA-N  
C3L  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](O)CCC[C@H](O)CCC/C=C/c1cc(O)cc(O)c1C(O)=O"  
C3L  SMILES            CACTVS                3.385  "C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(O)=O"  
C3L  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@@H](CCC[C@@H](CCC/C=C/c1cc(cc(c1C(=O)O)O)O)O)O"  
C3L  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(CCCC(CCCC=Cc1cc(cc(c1C(=O)O)O)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          C3L
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic 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
C3L  "Create component"  2019-04-05  PDBJ  
C3L  "Initial release"   2020-04-08  RCSB  
##
