data_0GW
#

_chem_comp.id                                   0GW
_chem_comp.name                                 "5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H12 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-08
_chem_comp.pdbx_modified_date                   2021-09-03
_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                       256.260
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    0GW
_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       7N5X
_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
0GW  C4   C1   C  0  1  Y  N  N  22.481  6.110  -0.006  -1.289  -0.877   0.004  C4   0GW   1  
0GW  C6   C2   C  0  1  Y  N  N  20.257  5.491   0.280   0.592   0.488   0.003  C6   0GW   2  
0GW  C7   C3   C  0  1  Y  N  N  20.048  5.296  -1.079  -0.160   1.649   0.005  C7   0GW   3  
0GW  C8   C4   C  0  1  Y  N  N  21.138  5.507  -1.958  -1.562   1.544   0.002  C8   0GW   4  
0GW  C10  C5   C  0  1  Y  N  N  22.081  5.570  -4.171  -3.746   2.511  -0.005  C10  0GW   5  
0GW  C13  C6   C  0  1  Y  N  N  22.375  5.933  -1.417  -2.141   0.249   0.001  C13  0GW   6  
0GW  C1   C7   C  0  1  N  N  N  25.283  6.478   2.291  -1.674  -4.537  -0.000  C1   0GW   7  
0GW  C2   C8   C  0  1  N  N  N  23.804  6.682   1.937  -0.898  -3.219   0.001  C2   0GW   8  
0GW  O3   O1   O  0  1  N  N  N  23.682  6.473   0.516  -1.818  -2.125   0.003  O3   0GW   9  
0GW  N5   N1   N  0  1  Y  N  N  21.445  5.880   0.793   0.016  -0.717   0.003  N5   0GW  10  
0GW  C9   C9   C  0  1  Y  N  N  21.007  5.320  -3.341  -2.393   2.674  -0.001  C9   0GW  11  
0GW  C11  C10  C  0  1  Y  N  N  23.306  6.006  -3.631  -4.315   1.240  -0.006  C11  0GW  12  
0GW  C12  C11  C  0  1  Y  N  N  23.485  6.176  -2.278  -3.536   0.121  -0.003  C12  0GW  13  
0GW  C14  C12  C  0  1  N  N  N  19.157  5.301   1.230   2.068   0.584   0.001  C14  0GW  14  
0GW  N15  N2   N  0  1  N  N  N  17.971  4.852   0.890   2.760   1.689   0.007  N15  0GW  15  
0GW  N16  N3   N  0  1  N  N  N  17.224  4.860   2.065   4.120   1.349   0.003  N16  0GW  16  
0GW  C18  C13  C  0  1  N  N  N  18.005  5.331   3.082   4.203   0.003  -0.005  C18  0GW  17  
0GW  O19  O2   O  0  1  N  N  N  17.667  5.479   4.254   5.228  -0.654  -0.010  O19  0GW  18  
0GW  N20  N4   N  0  1  N  N  N  19.222  5.607   2.591   2.946  -0.484  -0.001  N20  0GW  19  
0GW  H1   H1   H  0  1  N  N  N  19.082  4.992  -1.455   0.320   2.617   0.005  H1   0GW  20  
0GW  H2   H2   H  0  1  N  N  N  21.982  5.431  -5.237  -4.387   3.381  -0.007  H2   0GW  21  
0GW  H3   H3   H  0  1  N  N  N  25.426  6.628   3.371  -0.973  -5.372  -0.002  H3   0GW  22  
0GW  H4   H4   H  0  1  N  N  N  25.587  5.456   2.019  -2.300  -4.591   0.891  H4   0GW  23  
0GW  H5   H5   H  0  1  N  N  N  25.896  7.203   1.736  -2.303  -4.589  -0.889  H5   0GW  24  
0GW  H6   H6   H  0  1  N  N  N  23.490  7.703   2.198  -0.270  -3.168   0.890  H6   0GW  25  
0GW  H7   H7   H  0  1  N  N  N  23.181  5.957   2.481  -0.273  -3.165  -0.890  H7   0GW  26  
0GW  H8   H8   H  0  1  N  N  N  20.069  4.981  -3.756  -1.964   3.665  -0.001  H8   0GW  27  
0GW  H9   H9   H  0  1  N  N  N  24.129  6.213  -4.299  -5.390   1.139  -0.010  H9   0GW  28  
0GW  H10  H10  H  0  1  N  N  N  24.440  6.485  -1.879  -3.992  -0.858  -0.004  H10  0GW  29  
0GW  H11  H11  H  0  1  N  N  N  16.271  4.569   2.150   4.866   1.970   0.006  H11  0GW  30  
0GW  H12  H12  H  0  1  N  N  N  20.011  5.959   3.094   2.700  -1.422  -0.002  H12  0GW  31  
#   #
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
0GW  C10  C11  DOUB  Y  N   1  
0GW  C10  C9   SING  Y  N   2  
0GW  C11  C12  SING  Y  N   3  
0GW  C9   C8   DOUB  Y  N   4  
0GW  C12  C13  DOUB  Y  N   5  
0GW  C8   C13  SING  Y  N   6  
0GW  C8   C7   SING  Y  N   7  
0GW  C13  C4   SING  Y  N   8  
0GW  C7   C6   DOUB  Y  N   9  
0GW  C4   O3   SING  N  N  10  
0GW  C4   N5   DOUB  Y  N  11  
0GW  C6   N5   SING  Y  N  12  
0GW  C6   C14  SING  N  N  13  
0GW  O3   C2   SING  N  N  14  
0GW  N15  C14  DOUB  N  N  15  
0GW  N15  N16  SING  N  N  16  
0GW  C14  N20  SING  N  N  17  
0GW  C2   C1   SING  N  N  18  
0GW  N16  C18  SING  N  N  19  
0GW  N20  C18  SING  N  N  20  
0GW  C18  O19  DOUB  N  N  21  
0GW  C7   H1   SING  N  N  22  
0GW  C10  H2   SING  N  N  23  
0GW  C1   H3   SING  N  N  24  
0GW  C1   H4   SING  N  N  25  
0GW  C1   H5   SING  N  N  26  
0GW  C2   H6   SING  N  N  27  
0GW  C2   H7   SING  N  N  28  
0GW  C9   H8   SING  N  N  29  
0GW  C11  H9   SING  N  N  30  
0GW  C12  H10  SING  N  N  31  
0GW  N16  H11  SING  N  N  32  
0GW  N20  H12  SING  N  N  33  
#   #
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
0GW  SMILES            ACDLabs               12.01  "CCOc1nc(cc2ccccc12)C=1NC(=O)NN=1"  
0GW  InChI             InChI                 1.03   "InChI=1S/C13H12N4O2/c1-2-19-12-9-6-4-3-5-8(9)7-10(14-12)11-15-13(18)17-16-11/h3-7H,2H2,1H3,(H2,15,16,17,18)"  
0GW  InChIKey          InChI                 1.03   RHTTUBBYQVKYBV-UHFFFAOYSA-N  
0GW  SMILES_CANONICAL  CACTVS                3.385  "CCOc1nc(cc2ccccc12)C3=NNC(=O)N3"  
0GW  SMILES            CACTVS                3.385  "CCOc1nc(cc2ccccc12)C3=NNC(=O)N3"  
0GW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCOc1c2ccccc2cc(n1)C3=NNC(=O)N3"  
0GW  SMILES            "OpenEye OEToolkits"  2.0.7  "CCOc1c2ccccc2cc(n1)C3=NNC(=O)N3"  
#   #
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
0GW  "SYSTEMATIC NAME"  ACDLabs               12.01  "5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one"  
0GW  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-(1-ethoxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
0GW  "Create component"  2021-06-08  RCSB  
0GW  "Initial release"   2021-09-08  RCSB  
##
