data_D5U
#

_chem_comp.id                                   D5U
_chem_comp.name                                 "2-[3-(2-methoxyphenyl)-3-oxidanylidene-propyl]benzoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H16 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-04
_chem_comp.pdbx_modified_date                   2020-04-10
_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                       284.307
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    D5U
_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       6KC5
_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
D5U  O3   O1   O  0  1  N  N  N  -2.221  -0.990  14.794   1.575   1.906   0.093  O3   D5U   1  
D5U  C17  C1   C  0  1  N  N  N  -2.910   0.044  14.929   2.723   1.708  -0.253  C17  D5U   2  
D5U  O4   O2   O  0  1  N  N  N  -3.176   0.456  16.089   3.447   2.710  -0.788  O4   D5U   3  
D5U  C12  C2   C  0  1  Y  N  N  -3.430   0.760  13.836   3.326   0.371  -0.081  C12  D5U   4  
D5U  C13  C3   C  0  1  Y  N  N  -4.713   1.272  13.976   4.603   0.108  -0.582  C13  D5U   5  
D5U  C15  C4   C  0  1  Y  N  N  -5.326   2.006  12.960   5.161  -1.143  -0.419  C15  D5U   6  
D5U  C16  C5   C  0  1  Y  N  N  -4.634   2.245  11.774   4.458  -2.136   0.241  C16  D5U   7  
D5U  C14  C6   C  0  1  Y  N  N  -3.348   1.744  11.640   3.193  -1.882   0.740  C14  D5U   8  
D5U  C11  C7   C  0  1  Y  N  N  -2.725   1.009  12.648   2.626  -0.634   0.588  C11  D5U   9  
D5U  C10  C8   C  0  1  N  N  N  -1.437   0.515  12.432   1.248  -0.359   1.133  C10  D5U  10  
D5U  C9   C9   C  0  1  N  N  N  -0.440   1.608  12.017   0.219  -0.491   0.008  C9   D5U  11  
D5U  C8   C10  C  0  1  N  N  N  -0.295   2.750  13.029  -1.159  -0.217   0.553  C8   D5U  12  
D5U  O2   O3   O  0  1  N  N  N  -0.422   3.905  12.629  -1.304   0.057   1.726  O2   D5U  13  
D5U  C3   C11  C  0  1  Y  N  N  -0.149   2.474  14.406  -2.326  -0.281  -0.335  C3   D5U  14  
D5U  C1   C12  C  0  1  Y  N  N  -0.862   3.308  15.257  -2.165  -0.603  -1.688  C1   D5U  15  
D5U  C2   C13  C  0  1  Y  N  N  -0.820   3.148  16.634  -3.264  -0.662  -2.515  C2   D5U  16  
D5U  C4   C14  C  0  1  Y  N  N  -0.042   2.141  17.198  -4.531  -0.404  -2.015  C4   D5U  17  
D5U  C6   C15  C  0  1  Y  N  N   0.690   1.297  16.367  -4.706  -0.085  -0.683  C6   D5U  18  
D5U  C5   C16  C  0  1  Y  N  N   0.640   1.461  14.983  -3.612  -0.026   0.168  C5   D5U  19  
D5U  O1   O4   O  0  1  N  N  N   1.362   0.643  14.160  -3.783   0.281   1.477  O1   D5U  20  
D5U  C7   C17  C  0  1  N  N  N   2.268  -0.202  14.884  -5.121   0.528   1.916  C7   D5U  21  
D5U  H1   H1   H  0  1  N  N  N  -2.783  -0.125  16.730   3.010   3.569  -0.877  H1   D5U  22  
D5U  H2   H2   H  0  1  N  N  N  -5.251   1.097  14.896   5.152   0.882  -1.098  H2   D5U  23  
D5U  H3   H3   H  0  1  N  N  N  -6.328   2.386  13.091   6.148  -1.347  -0.806  H3   D5U  24  
D5U  H4   H4   H  0  1  N  N  N  -5.091   2.810  10.975   4.899  -3.114   0.366  H4   D5U  25  
D5U  H5   H5   H  0  1  N  N  N  -2.810   1.930  10.722   2.650  -2.662   1.253  H5   D5U  26  
D5U  H6   H6   H  0  1  N  N  N  -1.480  -0.242  11.635   1.019  -1.077   1.921  H6   D5U  27  
D5U  H7   H7   H  0  1  N  N  N  -1.079   0.048  13.362   1.213   0.651   1.541  H7   D5U  28  
D5U  H8   H8   H  0  1  N  N  N   0.547   1.141  11.882   0.448   0.226  -0.780  H8   D5U  29  
D5U  H9   H9   H  0  1  N  N  N  -0.777   2.036  11.061   0.254  -1.502  -0.399  H9   D5U  30  
D5U  H10  H10  H  0  1  N  N  N  -1.464   4.100  14.837  -1.180  -0.804  -2.083  H10  D5U  31  
D5U  H11  H11  H  0  1  N  N  N  -1.392   3.807  17.270  -3.139  -0.910  -3.559  H11  D5U  32  
D5U  H12  H12  H  0  1  N  N  N  -0.006   2.015  18.270  -5.387  -0.452  -2.672  H12  D5U  33  
D5U  H13  H13  H  0  1  N  N  N   1.298   0.514  16.795  -5.696   0.115  -0.302  H13  D5U  34  
D5U  H14  H14  H  0  1  N  N  N   2.822  -0.837  14.177  -5.116   0.762   2.981  H14  D5U  35  
D5U  H15  H15  H  0  1  N  N  N   2.977   0.420  15.450  -5.536   1.369   1.361  H15  D5U  36  
D5U  H16  H16  H  0  1  N  N  N   1.700  -0.837  15.580  -5.730  -0.359   1.742  H16  D5U  37  
#   #
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
D5U  C14  C16  DOUB  Y  N   1  
D5U  C14  C11  SING  Y  N   2  
D5U  C16  C15  SING  Y  N   3  
D5U  C9   C10  SING  N  N   4  
D5U  C9   C8   SING  N  N   5  
D5U  C10  C11  SING  N  N   6  
D5U  O2   C8   DOUB  N  N   7  
D5U  C11  C12  DOUB  Y  N   8  
D5U  C15  C13  DOUB  Y  N   9  
D5U  C8   C3   SING  N  N  10  
D5U  C12  C13  SING  Y  N  11  
D5U  C12  C17  SING  N  N  12  
D5U  O1   C7   SING  N  N  13  
D5U  O1   C5   SING  N  N  14  
D5U  C3   C5   DOUB  Y  N  15  
D5U  C3   C1   SING  Y  N  16  
D5U  O3   C17  DOUB  N  N  17  
D5U  C17  O4   SING  N  N  18  
D5U  C5   C6   SING  Y  N  19  
D5U  C1   C2   DOUB  Y  N  20  
D5U  C6   C4   DOUB  Y  N  21  
D5U  C2   C4   SING  Y  N  22  
D5U  O4   H1   SING  N  N  23  
D5U  C13  H2   SING  N  N  24  
D5U  C15  H3   SING  N  N  25  
D5U  C16  H4   SING  N  N  26  
D5U  C14  H5   SING  N  N  27  
D5U  C10  H6   SING  N  N  28  
D5U  C10  H7   SING  N  N  29  
D5U  C9   H8   SING  N  N  30  
D5U  C9   H9   SING  N  N  31  
D5U  C1   H10  SING  N  N  32  
D5U  C2   H11  SING  N  N  33  
D5U  C4   H12  SING  N  N  34  
D5U  C6   H13  SING  N  N  35  
D5U  C7   H14  SING  N  N  36  
D5U  C7   H15  SING  N  N  37  
D5U  C7   H16  SING  N  N  38  
#   #
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
D5U  InChI             InChI                 1.03   "InChI=1S/C17H16O4/c1-21-16-9-5-4-8-14(16)15(18)11-10-12-6-2-3-7-13(12)17(19)20/h2-9H,10-11H2,1H3,(H,19,20)"  
D5U  InChIKey          InChI                 1.03   BGYZYPMQNIMFRN-UHFFFAOYSA-N  
D5U  SMILES_CANONICAL  CACTVS                3.385  "COc1ccccc1C(=O)CCc2ccccc2C(O)=O"  
D5U  SMILES            CACTVS                3.385  "COc1ccccc1C(=O)CCc2ccccc2C(O)=O"  
D5U  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1ccccc1C(=O)CCc2ccccc2C(=O)O"  
D5U  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1ccccc1C(=O)CCc2ccccc2C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          D5U
_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-[3-(2-methoxyphenyl)-3-oxidanylidene-propyl]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
D5U  "Create component"  2019-07-04  PDBJ  
D5U  "Initial release"   2020-04-15  RCSB  
##
