data_ZHY
#

_chem_comp.id                                   ZHY
_chem_comp.name                                 "4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H20 N4 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-04-29
_chem_comp.pdbx_modified_date                   2022-04-29
_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                       380.397
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ZHY
_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       7MLK
_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
ZHY  C1   C1   C  0  1  Y  N  N  -15.465  14.275  28.931   1.721   1.609  -1.229  C1   ZHY   1  
ZHY  C2   C2   C  0  1  Y  N  N  -15.395  12.168  26.820   4.511   1.162  -0.674  C2   ZHY   2  
ZHY  C3   C3   C  0  1  Y  N  N  -17.386  11.232  27.755   3.954  -0.921   0.417  C3   ZHY   3  
ZHY  C4   C4   C  0  1  Y  N  N  -16.433  12.253  27.748   3.555   0.242  -0.242  C4   ZHY   4  
ZHY  C5   C5   C  0  1  Y  N  N  -16.530  13.393  28.694   2.115   0.501  -0.482  C5   ZHY   5  
ZHY  C6   C6   C  0  1  Y  N  N  -17.784  14.506  30.269  -0.088  -0.087  -0.201  C6   ZHY   6  
ZHY  C7   C7   C  0  1  Y  N  N  -15.302  11.099  25.944   5.849   0.920  -0.456  C7   ZHY   7  
ZHY  O1   O1   O  0  1  N  N  N  -24.099  12.484  30.228  -6.420   0.352  -0.056  O1   ZHY   8  
ZHY  O2   O2   O  0  1  N  N  N  -22.395  12.392  28.141  -5.588  -2.220  -0.566  O2   ZHY   9  
ZHY  C9   C8   C  0  1  Y  N  N  -17.300  10.162  26.881   5.291  -1.168   0.631  C9   ZHY  10  
ZHY  C02  C9   C  0  1  Y  N  N  -21.226  14.248  31.672  -2.825   0.680   0.469  C02  ZHY  11  
ZHY  C06  C10  C  0  1  Y  N  N  -20.639  13.461  29.465  -3.335  -1.593  -0.130  C06  ZHY  12  
ZHY  C    C11  C  0  1  Y  N  N  -16.691  15.372  30.510  -0.475   1.021  -0.955  C    ZHY  13  
ZHY  C8   C12  C  0  1  Y  N  N  -16.248  10.072  25.970   6.249  -0.248   0.199  C8   ZHY  14  
ZHY  C10  C13  C  0  1  Y  N  N  -20.282  14.088  30.659  -2.408  -0.620   0.217  C10  ZHY  15  
ZHY  C03  C14  C  0  1  Y  N  N  -22.526  13.798  31.491  -4.170   1.006   0.379  C03  ZHY  16  
ZHY  C05  C15  C  0  1  Y  N  N  -21.936  12.994  29.282  -4.679  -1.267  -0.225  C05  ZHY  17  
ZHY  C04  C16  C  0  1  Y  N  N  -22.882  13.136  30.310  -5.099   0.033   0.032  C04  ZHY  18  
ZHY  C01  C17  C  0  1  N  N  N  -16.105   8.853  25.102   7.684  -0.509   0.433  C01  ZHY  19  
ZHY  C13  C18  C  0  1  N  N  N  -23.261  14.753  33.560  -3.570   3.227   0.983  C13  ZHY  20  
ZHY  C11  C19  C  0  1  N  N  N  -21.440  12.004  27.156  -5.087  -3.536  -0.811  C11  ZHY  21  
ZHY  C12  C20  C  0  1  N  N  N  -25.167  13.173  29.579  -7.201   0.212   1.132  C12  ZHY  22  
ZHY  N5   N1   N  0  1  Y  N  N  -15.544  15.258  29.833   0.438   1.840  -1.443  N5   ZHY  23  
ZHY  N    N2   N  0  1  Y  N  N  -17.692  13.525  29.360   1.197  -0.324   0.016  N    ZHY  24  
ZHY  N1   N3   N  0  1  N  N  N  -14.947   8.665  24.470   8.070  -1.635   1.064  N1   ZHY  25  
ZHY  N8   N4   N  0  1  N  N  N  -19.016  14.684  30.872  -1.051  -0.949   0.312  N8   ZHY  26  
ZHY  O02  O3   O  0  1  N  N  N  -17.036   8.059  25.021   8.517   0.293   0.056  O02  ZHY  27  
ZHY  O    O4   O  0  1  N  N  N  -23.545  13.998  32.382  -4.579   2.278   0.631  O    ZHY  28  
ZHY  H1   H1   H  0  1  N  N  N  -14.552  14.156  28.366   2.465   2.282  -1.630  H1   ZHY  29  
ZHY  H2   H2   H  0  1  N  N  N  -14.651  12.950  26.784   4.201   2.063  -1.184  H2   ZHY  30  
ZHY  H3   H3   H  0  1  N  N  N  -18.206  11.278  28.456   3.213  -1.633   0.751  H3   ZHY  31  
ZHY  H4   H4   H  0  1  N  N  N  -14.490  11.059  25.234   6.588   1.632  -0.790  H4   ZHY  32  
ZHY  H5   H5   H  0  1  N  N  N  -18.055   9.390  26.905   5.600  -2.073   1.133  H5   ZHY  33  
ZHY  H6   H6   H  0  1  N  N  N  -20.945  14.723  32.600  -2.103   1.436   0.739  H6   ZHY  34  
ZHY  H7   H7   H  0  1  N  N  N  -19.906  13.338  28.681  -3.010  -2.604  -0.326  H7   ZHY  35  
ZHY  H8   H8   H  0  1  N  N  N  -16.786  16.144  31.259  -1.522   1.209  -1.139  H8   ZHY  36  
ZHY  H9   H9   H  0  1  N  N  N  -24.170  14.829  34.175  -3.062   2.898   1.889  H9   ZHY  37  
ZHY  H10  H10  H  0  1  N  N  N  -22.470  14.250  34.136  -2.848   3.307   0.170  H10  ZHY  38  
ZHY  H11  H11  H  0  1  N  N  N  -22.924  15.761  33.277  -4.031   4.199   1.158  H11  ZHY  39  
ZHY  H12  H12  H  0  1  N  N  N  -21.959  11.538  26.305  -5.913  -4.197  -1.072  H12  ZHY  40  
ZHY  H13  H13  H  0  1  N  N  N  -20.890  12.891  26.809  -4.372  -3.505  -1.634  H13  ZHY  41  
ZHY  H14  H14  H  0  1  N  N  N  -20.734  11.283  27.594  -4.592  -3.909   0.086  H14  ZHY  42  
ZHY  H15  H15  H  0  1  N  N  N  -26.068  12.543  29.586  -7.172  -0.826   1.466  H15  ZHY  43  
ZHY  H16  H16  H  0  1  N  N  N  -25.373  14.113  30.111  -6.795   0.856   1.912  H16  ZHY  44  
ZHY  H17  H17  H  0  1  N  N  N  -24.882  13.394  28.540  -8.232   0.498   0.925  H17  ZHY  45  
ZHY  H18  H18  H  0  1  N  N  N  -14.813   7.852  23.904   7.405  -2.275   1.365  H18  ZHY  46  
ZHY  H19  H19  H  0  1  N  N  N  -14.212   9.337  24.562   9.012  -1.807   1.218  H19  ZHY  47  
ZHY  H20  H20  H  0  1  N  N  N  -19.011  15.368  31.602  -0.782  -1.779   0.736  H20  ZHY  48  
#   #
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
ZHY  N1   C01  SING  N  N   1  
ZHY  O02  C01  DOUB  N  N   2  
ZHY  C01  C8   SING  N  N   3  
ZHY  C7   C8   DOUB  Y  N   4  
ZHY  C7   C2   SING  Y  N   5  
ZHY  C8   C9   SING  Y  N   6  
ZHY  C2   C4   DOUB  Y  N   7  
ZHY  C9   C3   DOUB  Y  N   8  
ZHY  C11  O2   SING  N  N   9  
ZHY  C4   C3   SING  Y  N  10  
ZHY  C4   C5   SING  N  N  11  
ZHY  O2   C05  SING  N  N  12  
ZHY  C5   C1   DOUB  Y  N  13  
ZHY  C5   N    SING  Y  N  14  
ZHY  C1   N5   SING  Y  N  15  
ZHY  C05  C06  DOUB  Y  N  16  
ZHY  C05  C04  SING  Y  N  17  
ZHY  N    C6   DOUB  Y  N  18  
ZHY  C06  C10  SING  Y  N  19  
ZHY  C12  O1   SING  N  N  20  
ZHY  N5   C    DOUB  Y  N  21  
ZHY  O1   C04  SING  N  N  22  
ZHY  C6   C    SING  Y  N  23  
ZHY  C6   N8   SING  N  N  24  
ZHY  C04  C03  DOUB  Y  N  25  
ZHY  C10  N8   SING  N  N  26  
ZHY  C10  C02  DOUB  Y  N  27  
ZHY  C03  C02  SING  Y  N  28  
ZHY  C03  O    SING  N  N  29  
ZHY  O    C13  SING  N  N  30  
ZHY  C1   H1   SING  N  N  31  
ZHY  C2   H2   SING  N  N  32  
ZHY  C3   H3   SING  N  N  33  
ZHY  C7   H4   SING  N  N  34  
ZHY  C9   H5   SING  N  N  35  
ZHY  C02  H6   SING  N  N  36  
ZHY  C06  H7   SING  N  N  37  
ZHY  C    H8   SING  N  N  38  
ZHY  C13  H9   SING  N  N  39  
ZHY  C13  H10  SING  N  N  40  
ZHY  C13  H11  SING  N  N  41  
ZHY  C11  H12  SING  N  N  42  
ZHY  C11  H13  SING  N  N  43  
ZHY  C11  H14  SING  N  N  44  
ZHY  C12  H15  SING  N  N  45  
ZHY  C12  H16  SING  N  N  46  
ZHY  C12  H17  SING  N  N  47  
ZHY  N1   H18  SING  N  N  48  
ZHY  N1   H19  SING  N  N  49  
ZHY  N8   H20  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
ZHY  SMILES            ACDLabs               12.01  "NC(=O)c1ccc(cc1)c1cncc(Nc2cc(OC)c(OC)c(OC)c2)n1"  
ZHY  InChI             InChI                 1.03   "InChI=1S/C20H20N4O4/c1-26-16-8-14(9-17(27-2)19(16)28-3)23-18-11-22-10-15(24-18)12-4-6-13(7-5-12)20(21)25/h4-11H,1-3H3,(H2,21,25)(H,23,24)"  
ZHY  InChIKey          InChI                 1.03   LZLKDDDQYGMZTB-UHFFFAOYSA-N  
ZHY  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(Nc2cncc(n2)c3ccc(cc3)C(N)=O)cc(OC)c1OC"  
ZHY  SMILES            CACTVS                3.385  "COc1cc(Nc2cncc(n2)c3ccc(cc3)C(N)=O)cc(OC)c1OC"  
ZHY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1cc(cc(c1OC)OC)Nc2cncc(n2)c3ccc(cc3)C(=O)N"  
ZHY  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1cc(cc(c1OC)OC)Nc2cncc(n2)c3ccc(cc3)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
ZHY  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzamide"  
ZHY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[6-[(3,4,5-trimethoxyphenyl)amino]pyrazin-2-yl]benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ZHY  "Create component"  2021-04-29  RCSB  
ZHY  "Initial release"   2022-05-04  RCSB  
##
