data_EDH
#

_chem_comp.id                                   EDH
_chem_comp.name                                 "N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H18 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        EDHS-206
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-05-17
_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                       322.361
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EDH
_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       5V5N
_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
EDH  C01  C1   C  0  1  N  N  N  -10.029  -49.697  -15.025   5.756   0.940  -0.090  C01  EDH   1  
EDH  C02  C2   C  0  1  Y  N  N  -10.855  -48.485  -14.605   4.570   0.067   0.033  C02  EDH   2  
EDH  C03  C3   C  0  1  Y  N  N  -10.267  -47.476  -13.867   4.729  -1.304   0.250  C03  EDH   3  
EDH  C04  C4   C  0  1  Y  N  N  -11.006  -46.356  -13.471   3.621  -2.121   0.365  C04  EDH   4  
EDH  C05  C5   C  0  1  Y  N  N  -12.358  -46.253  -13.828   2.351  -1.589   0.267  C05  EDH   5  
EDH  C06  C6   C  0  1  Y  N  N  -12.949  -47.264  -14.564   2.178  -0.221   0.050  C06  EDH   6  
EDH  C07  C7   C  0  1  N  N  N  -14.443  -47.171  -14.980   0.814   0.348  -0.055  C07  EDH   7  
EDH  C08  C8   C  0  1  N  N  N  -16.297  -48.164  -16.359  -1.474   0.073   0.069  C08  EDH   8  
EDH  C09  C9   C  0  1  Y  N  N  -18.403  -47.584  -16.787  -3.152   1.536  -0.047  C09  EDH   9  
EDH  C10  C10  C  0  1  Y  N  N  -18.168  -48.816  -17.372  -3.691   0.273   0.208  C10  EDH  10  
EDH  C11  C11  C  0  1  Y  N  N  -19.207  -49.479  -18.095  -5.064   0.121   0.338  C11  EDH  11  
EDH  C12  C12  C  0  1  Y  N  N  -20.455  -48.882  -18.208  -5.892   1.218   0.214  C12  EDH  12  
EDH  C13  C13  C  0  1  Y  N  N  -20.697  -47.627  -17.613  -5.359   2.471  -0.039  C13  EDH  13  
EDH  C14  C14  C  0  1  Y  N  N  -19.679  -46.975  -16.904  -3.994   2.633  -0.168  C14  EDH  14  
EDH  C15  C15  C  0  1  N  N  N  -16.177  -50.364  -17.514  -2.728  -2.059   0.532  C15  EDH  15  
EDH  C16  C16  C  0  1  N  N  N  -15.355  -50.101  -18.730  -2.871  -2.801  -0.799  C16  EDH  16  
EDH  C17  C17  C  0  1  N  N  N  -14.506  -51.278  -19.111  -2.978  -4.305  -0.535  C17  EDH  17  
EDH  C18  C18  C  0  1  Y  N  N  -12.206  -48.381  -14.962   3.290   0.610  -0.061  C18  EDH  18  
EDH  N01  N1   N  0  1  N  N  N  -10.556  -50.645  -15.965   6.994   0.412   0.001  N01  EDH  19  
EDH  N02  N2   N  0  1  N  N  N  -14.939  -48.170  -15.900  -0.253  -0.450   0.058  N02  EDH  20  
EDH  N03  N3   N  0  1  N  N  N  -17.210  -47.194  -16.159  -1.773   1.384  -0.135  N03  EDH  21  
EDH  N04  N4   N  0  1  N  N  N  -16.857  -49.152  -17.096  -2.626  -0.620   0.279  N04  EDH  22  
EDH  O01  O1   O  0  1  N  N  N  -15.163  -46.288  -14.554   0.665   1.543  -0.244  O01  EDH  23  
EDH  O02  O2   O  0  1  N  N  N   -8.923  -49.862  -14.562   5.617   2.132  -0.279  O02  EDH  24  
EDH  H03  H1   H  0  1  N  N  N   -9.225  -47.553  -13.593   5.720  -1.727   0.327  H03  EDH  25  
EDH  H04  H2   H  0  1  N  N  N  -10.537  -45.574  -12.893   3.749  -3.180   0.532  H04  EDH  26  
EDH  H05  H3   H  0  1  N  N  N  -12.934  -45.390  -13.530   1.488  -2.232   0.358  H05  EDH  27  
EDH  H06  H4   H  0  1  N  N  N  -19.022  -50.440  -18.551  -5.484  -0.854   0.535  H06  EDH  28  
EDH  H07  H5   H  0  1  N  N  N  -21.243  -49.380  -18.753  -6.961   1.100   0.315  H07  EDH  29  
EDH  H08  H6   H  0  1  N  N  N  -21.670  -47.167  -17.704  -6.013   3.325  -0.135  H08  EDH  30  
EDH  H09  H7   H  0  1  N  N  N  -19.865  -46.013  -16.449  -3.582   3.612  -0.365  H09  EDH  31  
EDH  H10  H8   H  0  1  N  N  N  -16.923  -51.139  -17.741  -3.601  -2.258   1.154  H10  EDH  32  
EDH  H11  H9   H  0  1  N  N  N  -15.522  -50.712  -16.701  -1.830  -2.403   1.045  H11  EDH  33  
EDH  H12  H10  H  0  1  N  N  N  -14.699  -49.241  -18.534  -3.769  -2.458  -1.312  H12  EDH  34  
EDH  H13  H11  H  0  1  N  N  N  -16.028  -49.865  -19.567  -1.998  -2.602  -1.421  H13  EDH  35  
EDH  H18  H12  H  0  1  N  N  N  -13.922  -51.033  -20.010  -2.079  -4.648  -0.022  H18  EDH  36  
EDH  H16  H13  H  0  1  N  N  N  -13.822  -51.520  -18.284  -3.850  -4.503   0.087  H16  EDH  37  
EDH  H17  H14  H  0  1  N  N  N  -15.152  -52.144  -19.318  -3.079  -4.833  -1.483  H17  EDH  38  
EDH  H14  H15  H  0  1  N  N  N  -12.673  -49.162  -15.544   3.162   1.670  -0.224  H14  EDH  39  
EDH  H01  H16  H  0  1  N  N  N  -10.010  -51.438  -16.235   7.105  -0.540   0.147  H01  EDH  40  
EDH  H02  H17  H  0  1  N  N  N  -11.469  -50.513  -16.350   7.772   0.985  -0.080  H02  EDH  41  
EDH  H15  H19  H  0  1  N  N  N  -17.063  -46.345  -15.652  -1.133   2.091  -0.312  H15  EDH  42  
#   #
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
EDH  C17  C16  SING  N  N   1  
EDH  C16  C15  SING  N  N   2  
EDH  C12  C11  DOUB  Y  N   3  
EDH  C12  C13  SING  Y  N   4  
EDH  C11  C10  SING  Y  N   5  
EDH  C13  C14  DOUB  Y  N   6  
EDH  C15  N04  SING  N  N   7  
EDH  C10  N04  SING  N  N   8  
EDH  C10  C09  DOUB  Y  N   9  
EDH  N04  C08  SING  N  N  10  
EDH  C14  C09  SING  Y  N  11  
EDH  C09  N03  SING  N  N  12  
EDH  C08  N03  SING  N  N  13  
EDH  C08  N02  DOUB  N  N  14  
EDH  N01  C01  SING  N  N  15  
EDH  N02  C07  SING  N  N  16  
EDH  C01  C02  SING  N  N  17  
EDH  C01  O02  DOUB  N  N  18  
EDH  C07  C06  SING  N  N  19  
EDH  C07  O01  DOUB  N  N  20  
EDH  C18  C02  DOUB  Y  N  21  
EDH  C18  C06  SING  Y  N  22  
EDH  C02  C03  SING  Y  N  23  
EDH  C06  C05  DOUB  Y  N  24  
EDH  C03  C04  DOUB  Y  N  25  
EDH  C05  C04  SING  Y  N  26  
EDH  C03  H03  SING  N  N  27  
EDH  C04  H04  SING  N  N  28  
EDH  C05  H05  SING  N  N  29  
EDH  C11  H06  SING  N  N  30  
EDH  C12  H07  SING  N  N  31  
EDH  C13  H08  SING  N  N  32  
EDH  C14  H09  SING  N  N  33  
EDH  C15  H10  SING  N  N  34  
EDH  C15  H11  SING  N  N  35  
EDH  C16  H12  SING  N  N  36  
EDH  C16  H13  SING  N  N  37  
EDH  C17  H18  SING  N  N  38  
EDH  C17  H16  SING  N  N  39  
EDH  C17  H17  SING  N  N  40  
EDH  C18  H14  SING  N  N  41  
EDH  N01  H01  SING  N  N  42  
EDH  N01  H02  SING  N  N  43  
EDH  N03  H15  SING  N  N  44  
#   #
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
EDH  SMILES            ACDLabs               12.01  "C(c3cccc(C(=O)/N=C1\Nc2c(N1CCC)cccc2)c3)(=O)N"  
EDH  InChI             InChI                 1.03   "InChI=1S/C18H18N4O2/c1-2-10-22-15-9-4-3-8-14(15)20-18(22)21-17(24)13-7-5-6-12(11-13)16(19)23/h3-9,11H,2,10H2,1H3,(H2,19,23)(H,20,21,24)"  
EDH  InChIKey          InChI                 1.03   UOZVVPXKJGOFIG-UHFFFAOYSA-N  
EDH  SMILES_CANONICAL  CACTVS                3.385  "CCCN1C(Nc2ccccc12)=NC(=O)c3cccc(c3)C(N)=O"  
EDH  SMILES            CACTVS                3.385  "CCCN1C(Nc2ccccc12)=NC(=O)c3cccc(c3)C(N)=O"  
EDH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCCN\1c2ccccc2N/C1=N\C(=O)c3cccc(c3)C(=O)N"  
EDH  SMILES            "OpenEye OEToolkits"  2.0.6  "CCCN1c2ccccc2NC1=NC(=O)c3cccc(c3)C(=O)N"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
EDH  "SYSTEMATIC NAME"  ACDLabs               12.01  "N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide"  
EDH  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(~{N}3~{E})-~{N}3-(3-propyl-1~{H}-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EDH  "Create component"    2017-05-17  RCSB  
EDH  "Other modification"  2017-05-18  RCSB  
EDH  "Initial release"     2017-08-30  RCSB  
EDH  "Modify synonyms"     2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     EDH
_pdbx_chem_comp_synonyms.name        EDHS-206
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
