data_J78
# 
_chem_comp.id                                    J78 
_chem_comp.name                                  "(METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H29 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         R78206 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        383.484 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J78 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1VBD 
_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 
J78 C1   C1   C 0 1 N N N 22.196 66.683 111.890 -0.313 0.075  -10.396 C1   J78 1  
J78 C2   C2   C 0 1 Y N N 23.118 65.490 111.784 -0.101 -0.131 -8.919  C2   J78 2  
J78 C3   C3   C 0 1 Y N N 23.838 65.271 110.637 -0.642 -1.245 -8.290  C3   J78 3  
J78 C4   C4   C 0 1 Y N N 24.691 64.178 110.599 -0.423 -1.395 -6.930  C4   J78 4  
J78 C5   C5   C 0 1 Y N N 24.798 63.354 111.709 0.327  -0.417 -6.278  C5   J78 5  
J78 N4   N4   N 0 1 Y N N 24.045 63.640 112.783 0.798  0.613  -6.963  N4   J78 6  
J78 N3   N3   N 0 1 Y N N 23.213 64.690 112.836 0.595  0.744  -8.224  N3   J78 7  
J78 N6   N6   N 0 1 N N N 25.677 62.333 111.732 0.576  -0.521 -4.914  N6   J78 8  
J78 C7   C7   C 0 1 N N N 25.874 61.632 113.007 1.380  0.646  -4.541  C7   J78 9  
J78 C8   C8   C 0 1 N N N 26.508 60.275 112.841 1.690  0.606  -3.044  C8   J78 10 
J78 C9   C9   C 0 1 N N N 27.778 60.353 112.031 0.377  0.654  -2.256  C9   J78 11 
J78 C10  C10  C 0 1 N N N 27.667 61.118 110.739 -0.525 -0.491 -2.724  C10  J78 12 
J78 C11  C11  C 0 1 N N N 26.418 61.964 110.513 -0.719 -0.393 -4.238  C11  J78 13 
J78 C12  C12  C 0 1 N N N 28.360 58.992 111.790 0.669  0.499  -0.762  C12  J78 14 
J78 C13  C13  C 0 1 N N N 28.907 58.471 113.072 -0.643 0.548  0.021   C13  J78 15 
J78 C14  C14  C 0 1 N N N 29.405 57.065 112.872 -0.350 0.393  1.515   C14  J78 16 
J78 O15  O15  O 0 1 N N N 28.386 56.154 113.205 -1.576 0.438  2.248   O15  J78 17 
J78 C16  C16  C 0 1 Y N N 28.837 55.164 114.024 -1.255 0.296  3.558   C16  J78 18 
J78 C17  C17  C 0 1 Y N N 29.741 54.235 113.553 -2.257 0.302  4.522   C17  J78 19 
J78 C18  C18  C 0 1 Y N N 30.469 53.469 114.449 -1.936 0.158  5.853   C18  J78 20 
J78 C19  C19  C 0 1 Y N N 30.293 53.632 115.814 -0.600 0.007  6.235   C19  J78 21 
J78 C20  C20  C 0 1 Y N N 29.364 54.554 116.283 0.404  0.008  5.263   C20  J78 22 
J78 C21  C21  C 0 1 Y N N 28.636 55.325 115.393 0.074  0.146  3.934   C21  J78 23 
J78 C22  C22  C 0 1 N N N 31.093 52.954 116.710 -0.251 -0.146 7.660   C22  J78 24 
J78 O23  O23  O 0 1 N N N 31.955 52.156 116.321 -1.126 -0.142 8.503   O23  J78 25 
J78 O24  O24  O 0 1 N N N 30.889 53.200 118.132 1.036  -0.292 8.026   O24  J78 26 
J78 C25  C25  C 0 1 N N N 31.883 53.855 118.841 1.380  -0.444 9.428   C25  J78 27 
J78 C26  C26  C 0 1 N N N 33.367 53.422 118.982 2.896  -0.590 9.569   C26  J78 28 
J78 H11  1H1  H 0 1 N N N 21.610 66.861 112.822 -0.406 -0.892 -10.889 H11  J78 29 
J78 H12  2H1  H 0 1 N N N 22.785 67.602 111.665 -1.223 0.653  -10.556 H12  J78 30 
J78 H13  3H1  H 0 1 N N N 21.486 66.655 111.030 0.537  0.614  -10.813 H13  J78 31 
J78 H3   H3   H 0 1 N N N 23.734 65.950 109.774 -1.216 -1.972 -8.844  H3   J78 32 
J78 H4   H4   H 0 1 N N N 25.280 63.965 109.691 -0.820 -2.243 -6.392  H4   J78 33 
J78 H71  1H7  H 0 1 N N N 26.457 62.259 113.720 0.826  1.556  -4.772  H71  J78 34 
J78 H72  2H7  H 0 1 N N N 24.915 61.557 113.572 2.313  0.639  -5.105  H72  J78 35 
J78 H81  1H8  H 0 1 N N N 26.682 59.783 113.826 2.307  1.463  -2.776  H81  J78 36 
J78 H82  2H8  H 0 1 N N N 25.791 59.540 112.405 2.223  -0.314 -2.807  H82  J78 37 
J78 H9   H9   H 0 1 N N N 28.474 60.948 112.666 -0.119 1.608  -2.434  H9   J78 38 
J78 H101 1H10 H 0 0 N N N 28.570 61.759 110.615 -0.059 -1.445 -2.477  H101 J78 39 
J78 H102 2H10 H 0 0 N N N 27.789 60.412 109.884 -1.492 -0.419 -2.227  H102 J78 40 
J78 H111 1H11 H 0 0 N N N 25.737 61.456 109.790 -1.162 0.571  -4.485  H111 J78 41 
J78 H112 2H11 H 0 0 N N N 26.675 62.879 109.930 -1.382 -1.192 -4.571  H112 J78 42 
J78 H121 1H12 H 0 0 N N N 27.628 58.292 111.323 1.319  1.310  -0.433  H121 J78 43 
J78 H122 2H12 H 0 0 N N N 29.117 58.991 110.972 1.163  -0.456 -0.586  H122 J78 44 
J78 H131 1H13 H 0 0 N N N 29.691 59.139 113.497 -1.293 -0.262 -0.307  H131 J78 45 
J78 H132 2H13 H 0 0 N N N 28.168 58.541 113.904 -1.136 1.503  -0.154  H132 J78 46 
J78 H141 1H14 H 0 0 N N N 29.797 56.899 111.841 0.299  1.203  1.844   H141 J78 47 
J78 H142 2H14 H 0 0 N N N 30.346 56.867 113.435 0.142  -0.562 1.691   H142 J78 48 
J78 H17  H17  H 0 1 N N N 29.880 54.105 112.466 -3.289 0.419  4.226   H17  J78 49 
J78 H18  H18  H 0 1 N N N 31.192 52.725 114.073 -2.715 0.162  6.601   H18  J78 50 
J78 H20  H20  H 0 1 N N N 29.203 54.674 117.367 1.438  -0.108 5.555   H20  J78 51 
J78 H21  H21  H 0 1 N N N 27.904 56.059 115.770 0.849  0.143  3.183   H21  J78 52 
J78 H251 1H25 H 0 0 N N N 31.901 54.900 118.453 0.890  -1.332 9.828   H251 J78 53 
J78 H252 2H25 H 0 0 N N N 31.495 53.972 119.879 1.047  0.434  9.981   H252 J78 54 
J78 H261 1H26 H 0 0 N N N 34.166 53.949 119.552 3.154  -0.704 10.622  H261 J78 55 
J78 H262 2H26 H 0 0 N N N 33.348 52.376 119.369 3.229  -1.469 9.017   H262 J78 56 
J78 H263 3H26 H 0 0 N N N 33.754 53.304 117.943 3.386  0.297  9.169   H263 J78 57 
# 
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 
J78 C1  C2   SING N N 1  
J78 C1  H11  SING N N 2  
J78 C1  H12  SING N N 3  
J78 C1  H13  SING N N 4  
J78 C2  C3   SING Y N 5  
J78 C2  N3   DOUB Y N 6  
J78 C3  C4   DOUB Y N 7  
J78 C3  H3   SING N N 8  
J78 C4  C5   SING Y N 9  
J78 C4  H4   SING N N 10 
J78 C5  N4   DOUB Y N 11 
J78 C5  N6   SING N N 12 
J78 N4  N3   SING Y N 13 
J78 N6  C7   SING N N 14 
J78 N6  C11  SING N N 15 
J78 C7  C8   SING N N 16 
J78 C7  H71  SING N N 17 
J78 C7  H72  SING N N 18 
J78 C8  C9   SING N N 19 
J78 C8  H81  SING N N 20 
J78 C8  H82  SING N N 21 
J78 C9  C10  SING N N 22 
J78 C9  C12  SING N N 23 
J78 C9  H9   SING N N 24 
J78 C10 C11  SING N N 25 
J78 C10 H101 SING N N 26 
J78 C10 H102 SING N N 27 
J78 C11 H111 SING N N 28 
J78 C11 H112 SING N N 29 
J78 C12 C13  SING N N 30 
J78 C12 H121 SING N N 31 
J78 C12 H122 SING N N 32 
J78 C13 C14  SING N N 33 
J78 C13 H131 SING N N 34 
J78 C13 H132 SING N N 35 
J78 C14 O15  SING N N 36 
J78 C14 H141 SING N N 37 
J78 C14 H142 SING N N 38 
J78 O15 C16  SING N N 39 
J78 C16 C17  DOUB Y N 40 
J78 C16 C21  SING Y N 41 
J78 C17 C18  SING Y N 42 
J78 C17 H17  SING N N 43 
J78 C18 C19  DOUB Y N 44 
J78 C18 H18  SING N N 45 
J78 C19 C20  SING Y N 46 
J78 C19 C22  SING N N 47 
J78 C20 C21  DOUB Y N 48 
J78 C20 H20  SING N N 49 
J78 C21 H21  SING N N 50 
J78 C22 O23  DOUB N N 51 
J78 C22 O24  SING N N 52 
J78 O24 C25  SING N N 53 
J78 C25 C26  SING N N 54 
J78 C25 H251 SING N N 55 
J78 C25 H252 SING N N 56 
J78 C26 H261 SING N N 57 
J78 C26 H262 SING N N 58 
J78 C26 H263 SING N N 59 
# 
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 
J78 SMILES           ACDLabs              10.04 O=C(OCC)c3ccc(OCCCC2CCN(c1nnc(cc1)C)CC2)cc3                                                                                         
J78 InChI            InChI                1.02b InChI=1/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3 
J78 InChIKey         InChI                1.02b UEIUDEUUVLYRFV-UHFFFAOYAN                                                                                                           
J78 SMILES_CANONICAL CACTVS               3.341 CCOC(=O)c1ccc(OCCCC2CCN(CC2)c3ccc(C)nn3)cc1                                                                                         
J78 SMILES           CACTVS               3.341 CCOC(=O)c1ccc(OCCCC2CCN(CC2)c3ccc(C)nn3)cc1                                                                                         
J78 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)c1ccc(cc1)OCCCC2CCN(CC2)c3ccc(nn3)C                                                                                         
J78 SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)c1ccc(cc1)OCCCC2CCN(CC2)c3ccc(nn3)C                                                                                         
# 
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 
J78 "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl 4-{3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy}benzoate" 
J78 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 4-[3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy]benzoate" 
# 
