data_7EA
# 
_chem_comp.id                                    7EA 
_chem_comp.name                                  "6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-14 
_chem_comp.pdbx_modified_date                    2017-09-22 
_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                        270.287 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7EA 
_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        5M39 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
7EA N3  N1  N 0 1 Y N N -9.123  -5.788 -7.304  1.514  0.323  -0.001 N3  7EA 1  
7EA C4  C1  C 0 1 Y N N -10.682 -7.147 -6.145  1.296  -2.037 0.002  C4  7EA 2  
7EA C5  C2  C 0 1 Y N N -8.308  -7.777 -4.414  -1.292 0.704  -0.001 C5  7EA 3  
7EA C6  C3  C 0 1 Y N N -6.906  -7.162 -6.299  -1.562 -1.694 0.002  C6  7EA 4  
7EA C8  C4  C 0 1 Y N N -11.738 -6.672 -6.889  2.645  -2.201 0.002  C8  7EA 5  
7EA C10 C5  C 0 1 Y N N -5.789  -7.680 -5.662  -2.934 -1.539 0.002  C10 7EA 6  
7EA C13 C6  C 0 1 Y N N -5.936  -8.253 -4.398  -3.490 -0.269 -0.006 C13 7EA 7  
7EA C17 C7  C 0 1 N N N -8.939  -3.616 -9.455  3.816  2.568  -0.003 C17 7EA 8  
7EA C20 C8  C 0 1 N N N -3.555  -8.698 -4.273  -5.625 -1.315 0.001  C20 7EA 9  
7EA C1  C9  C 0 1 Y N N -9.360  -6.681 -6.390  0.740  -0.740 0.001  C1  7EA 10 
7EA C11 C10 C 0 1 Y N N -11.484 -5.679 -7.863  3.474  -1.063 0.001  C11 7EA 11 
7EA C12 C11 C 0 1 Y N N -10.187 -4.320 -8.982  3.930  1.065  -0.002 C12 7EA 12 
7EA C19 C12 C 0 1 N N N -8.563  -8.969 -1.917  -2.310 3.206  0.007  C19 7EA 13 
7EA C2  C13 C 0 1 Y N N -8.170  -7.216 -5.681  -0.734 -0.574 0.001  C2  7EA 14 
7EA C9  C14 C 0 1 Y N N -7.186  -8.297 -3.778  -2.667 0.854  -0.002 C9  7EA 15 
7EA N15 N2  N 0 1 Y N N -12.209 -4.959 -8.717  4.785  -0.886 0.001  N15 7EA 16 
7EA N16 N3  N 0 1 Y N N -11.424 -4.177 -9.382  5.043  0.375  -0.002 N16 7EA 17 
7EA N7  N4  N 0 1 Y N N -10.185 -5.255 -8.030  2.904  0.187  -0.001 N7  7EA 18 
7EA O14 O1  O 0 1 N N N -7.280  -8.885 -2.552  -3.214 2.099  0.002  O14 7EA 19 
7EA O18 O2  O 0 1 N N N -4.876  -8.786 -3.719  -4.841 -0.120 -0.007 O18 7EA 20 
7EA H1  H1  H 0 1 N N N -10.858 -7.878 -5.370  0.648  -2.901 0.004  H1  7EA 21 
7EA H2  H2  H 0 1 N N N -9.274  -7.808 -3.932  -0.652 1.574  0.002  H2  7EA 22 
7EA H3  H3  H 0 1 N N N -6.806  -6.714 -7.276  -1.131 -2.685 0.003  H3  7EA 23 
7EA H4  H4  H 0 1 N N N -12.738 -7.049 -6.732  3.075  -3.191 0.004  H4  7EA 24 
7EA H5  H5  H 0 1 N N N -4.820  -7.641 -6.137  -3.574 -2.408 0.003  H5  7EA 25 
7EA H6  H6  H 0 1 N N N -9.200  -2.900 -10.248 3.789  2.931  1.024  H6  7EA 26 
7EA H7  H7  H 0 1 N N N -8.480  -3.078 -8.612  4.675  2.997  -0.518 H7  7EA 27 
7EA H8  H8  H 0 1 N N N -8.227  -4.357 -9.849  2.900  2.862  -0.517 H8  7EA 28 
7EA H9  H9  H 0 1 N N N -2.838  -9.178 -3.591  -5.396 -1.906 -0.885 H9  7EA 29 
7EA H10 H10 H 0 1 N N N -3.532  -9.208 -5.248  -5.395 -1.895 0.895  H10 7EA 30 
7EA H11 H11 H 0 1 N N N -3.283  -7.640 -4.406  -6.684 -1.055 -0.000 H11 7EA 31 
7EA H12 H12 H 0 1 N N N -8.458  -9.468 -0.943  -2.876 4.137  0.010  H12 7EA 32 
7EA H13 H13 H 0 1 N N N -8.965  -7.956 -1.768  -1.683 3.159  0.898  H13 7EA 33 
7EA H14 H14 H 0 1 N N N -9.250  -9.547 -2.553  -1.682 3.165  -0.882 H14 7EA 34 
# 
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 
7EA C17 C12 SING N N 1  
7EA N16 C12 DOUB Y N 2  
7EA N16 N15 SING Y N 3  
7EA C12 N7  SING Y N 4  
7EA N15 C11 DOUB Y N 5  
7EA N7  C11 SING Y N 6  
7EA N7  N3  SING Y N 7  
7EA C11 C8  SING Y N 8  
7EA N3  C1  DOUB Y N 9  
7EA C8  C4  DOUB Y N 10 
7EA C1  C4  SING Y N 11 
7EA C1  C2  SING N N 12 
7EA C6  C2  DOUB Y N 13 
7EA C6  C10 SING Y N 14 
7EA C2  C5  SING Y N 15 
7EA C10 C13 DOUB Y N 16 
7EA C5  C9  DOUB Y N 17 
7EA C13 C9  SING Y N 18 
7EA C13 O18 SING N N 19 
7EA C20 O18 SING N N 20 
7EA C9  O14 SING N N 21 
7EA O14 C19 SING N N 22 
7EA C4  H1  SING N N 23 
7EA C5  H2  SING N N 24 
7EA C6  H3  SING N N 25 
7EA C8  H4  SING N N 26 
7EA C10 H5  SING N N 27 
7EA C17 H6  SING N N 28 
7EA C17 H7  SING N N 29 
7EA C17 H8  SING N N 30 
7EA C20 H9  SING N N 31 
7EA C20 H10 SING N N 32 
7EA C20 H11 SING N N 33 
7EA C19 H12 SING N N 34 
7EA C19 H13 SING N N 35 
7EA C19 H14 SING N N 36 
# 
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 
7EA InChI            InChI                1.03  "InChI=1S/C14H14N4O2/c1-9-15-16-14-7-5-11(17-18(9)14)10-4-6-12(19-2)13(8-10)20-3/h4-8H,1-3H3" 
7EA InChIKey         InChI                1.03  SBNMXRKZAVLTHG-UHFFFAOYSA-N                                                                   
7EA SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1OC)c2ccc3nnc(C)n3n2"                                                              
7EA SMILES           CACTVS               3.385 "COc1ccc(cc1OC)c2ccc3nnc(C)n3n2"                                                              
7EA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nnc2n1nc(cc2)c3ccc(c(c3)OC)OC"                                                            
7EA SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1nnc2n1nc(cc2)c3ccc(c(c3)OC)OC"                                                            
# 
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 
7EA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7EA "Create component" 2016-10-14 EBI  
7EA "Initial release"  2017-09-27 RCSB 
# 
