data_J77
# 
_chem_comp.id                                    J77 
_chem_comp.name                                  "(METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         R77975 
_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                        369.457 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J77 
_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        1PO2 
_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 
J77 C1   C1   C 0 1 N N N 23.206 65.708 111.393 2.633  -0.449 -8.645 C1   J77 1  
J77 C2   C2   C 0 1 Y N N 24.117 64.502 111.497 1.793  -0.135 -7.434 C2   J77 2  
J77 C3   C3   C 0 1 Y N N 24.918 64.095 110.442 2.035  1.019  -6.702 C3   J77 3  
J77 C4   C4   C 0 1 Y N N 25.763 62.991 110.643 1.238  1.268  -5.596 C4   J77 4  
J77 C5   C5   C 0 1 Y N N 25.773 62.329 111.874 0.243  0.341  -5.287 C5   J77 5  
J77 N4   N4   N 0 1 Y N N 24.955 62.800 112.838 0.091  -0.735 -6.043 N4   J77 6  
J77 N3   N3   N 0 1 Y N N 24.144 63.861 112.663 0.830  -0.957 -7.069 N3   J77 7  
J77 N6   N6   N 0 1 N N N 26.584 61.290 112.110 -0.583 0.545  -4.187 N6   J77 8  
J77 C7   C7   C 0 1 N N N 27.606 60.885 111.119 -1.508 -0.592 -4.139 C7   J77 9  
J77 C8   C8   C 0 1 N N N 28.317 59.557 111.426 -2.451 -0.442 -2.943 C8   J77 10 
J77 C9   C9   C 0 1 N N N 28.545 59.309 112.888 -1.628 -0.436 -1.651 C9   J77 11 
J77 C10  C10  C 0 1 N N N 27.259 59.370 113.637 -0.573 0.671  -1.739 C10  J77 12 
J77 C11  C11  C 0 1 N N N 26.410 60.615 113.409 0.270  0.463  -2.997 C11  J77 13 
J77 C12  C12  C 0 1 N N N 29.443 58.125 113.212 -2.550 -0.172 -0.459 C12  J77 14 
J77 C13  C13  C 0 1 N N N 29.040 56.705 112.866 -1.726 -0.166 0.830  C13  J77 15 
J77 O14  O14  O 0 1 N N N 28.225 56.147 113.893 -2.587 0.079  1.944  O14  J77 16 
J77 C15  C15  C 0 1 Y N N 28.797 55.100 114.539 -1.805 0.072  3.053  C15  J77 17 
J77 C16  C16  C 0 1 Y N N 29.195 55.289 115.850 -2.373 0.287  4.303  C16  J77 18 
J77 C17  C17  C 0 1 Y N N 30.096 54.398 116.444 -1.583 0.282  5.431  C17  J77 19 
J77 C18  C18  C 0 1 Y N N 30.604 53.325 115.722 -0.208 0.059  5.317  C18  J77 20 
J77 C19  C19  C 0 1 Y N N 30.174 53.147 114.397 0.360  -0.150 4.057  C19  J77 21 
J77 C20  C20  C 0 1 Y N N 29.272 54.025 113.805 -0.437 -0.148 2.935  C20  J77 22 
J77 C21  C21  C 0 1 N N N 31.706 52.628 116.175 0.641  0.052  6.522  C21  J77 23 
J77 O22  O22  O 0 1 N N N 32.127 51.667 115.515 0.146  0.240  7.616  O22  J77 24 
J77 O23  O23  O 0 1 N N N 32.296 53.010 117.431 1.967  -0.162 6.411  O23  J77 25 
J77 C24  C24  C 0 1 N N N 33.403 52.301 117.902 2.804  -0.169 7.597  C24  J77 26 
J77 C25  C25  C 0 1 N N N 34.778 52.158 117.162 4.256  -0.433 7.195  C25  J77 27 
J77 H11  1H1  H 0 1 N N N 22.561 66.035 112.241 2.969  0.479  -9.105 H11  J77 28 
J77 H12  2H1  H 0 1 N N N 23.829 66.579 111.083 3.499  -1.039 -8.343 H12  J77 29 
J77 H13  3H1  H 0 1 N N N 22.549 65.562 110.503 2.039  -1.015 -9.362 H13  J77 30 
J77 H3   H3   H 0 1 N N N 24.884 64.630 109.478 2.820  1.703  -6.987 H3   J77 31 
J77 H4   H4   H 0 1 N N N 26.422 62.642 109.830 1.384  2.152  -4.992 H4   J77 32 
J77 H71  1H7  H 0 1 N N N 27.161 60.856 110.096 -0.941 -1.517 -4.039 H71  J77 33 
J77 H72  2H7  H 0 1 N N N 28.354 61.700 110.982 -2.092 -0.623 -5.059 H72  J77 34 
J77 H81  1H8  H 0 1 N N N 27.766 58.703 110.965 -3.151 -1.277 -2.925 H81  J77 35 
J77 H82  2H8  H 0 1 N N N 29.277 59.488 110.863 -3.001 0.494  -3.029 H82  J77 36 
J77 H9   H9   H 0 1 N N N 29.169 60.150 113.268 -1.137 -1.401 -1.527 H9   J77 37 
J77 H101 1H10 H 0 0 N N N 26.655 58.456 113.426 -1.067 1.641  -1.788 H101 J77 38 
J77 H102 2H10 H 0 0 N N N 27.450 59.237 114.727 0.068  0.632  -0.859 H102 J77 39 
J77 H111 1H11 H 0 0 N N N 26.575 61.342 114.237 0.744  -0.517 -2.958 H111 J77 40 
J77 H112 2H11 H 0 0 N N N 25.333 60.372 113.567 1.039  1.234  -3.049 H112 J77 41 
J77 H121 1H12 H 0 0 N N N 30.442 58.318 112.756 -3.306 -0.956 -0.403 H121 J77 42 
J77 H122 2H12 H 0 0 N N N 29.675 58.159 114.302 -3.037 0.794  -0.583 H122 J77 43 
J77 H131 1H13 H 0 0 N N N 28.544 56.647 111.868 -0.970 0.616  0.775  H131 J77 44 
J77 H132 2H13 H 0 0 N N N 29.927 56.065 112.649 -1.239 -1.134 0.954  H132 J77 45 
J77 H16  H16  H 0 1 N N N 28.796 56.145 116.418 -3.436 0.459  4.390  H16  J77 46 
J77 H17  H17  H 0 1 N N N 30.408 54.542 117.491 -2.026 0.449  6.402  H17  J77 47 
J77 H19  H19  H 0 1 N N N 30.554 52.296 113.806 1.422  -0.322 3.965  H19  J77 48 
J77 H20  H20  H 0 1 N N N 28.937 53.870 112.765 -0.000 -0.315 1.962  H20  J77 49 
J77 H241 1H24 H 0 0 N N N 33.629 52.704 118.916 2.466  -0.953 8.275  H241 J77 50 
J77 H242 2H24 H 0 0 N N N 33.048 51.265 118.115 2.735  0.797  8.096  H242 J77 51 
J77 H251 1H25 H 0 0 N N N 35.661 51.591 117.538 4.884  -0.438 8.086  H251 J77 52 
J77 H252 2H25 H 0 0 N N N 34.551 51.755 116.147 4.325  -1.399 6.696  H252 J77 53 
J77 H253 3H25 H 0 0 N N N 35.132 53.193 116.948 4.594  0.350  6.517  H253 J77 54 
# 
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 
J77 C1  C2   SING N N 1  
J77 C1  H11  SING N N 2  
J77 C1  H12  SING N N 3  
J77 C1  H13  SING N N 4  
J77 C2  C3   SING Y N 5  
J77 C2  N3   DOUB Y N 6  
J77 C3  C4   DOUB Y N 7  
J77 C3  H3   SING N N 8  
J77 C4  C5   SING Y N 9  
J77 C4  H4   SING N N 10 
J77 C5  N4   DOUB Y N 11 
J77 C5  N6   SING N N 12 
J77 N4  N3   SING Y N 13 
J77 N6  C7   SING N N 14 
J77 N6  C11  SING N N 15 
J77 C7  C8   SING N N 16 
J77 C7  H71  SING N N 17 
J77 C7  H72  SING N N 18 
J77 C8  C9   SING N N 19 
J77 C8  H81  SING N N 20 
J77 C8  H82  SING N N 21 
J77 C9  C10  SING N N 22 
J77 C9  C12  SING N N 23 
J77 C9  H9   SING N N 24 
J77 C10 C11  SING N N 25 
J77 C10 H101 SING N N 26 
J77 C10 H102 SING N N 27 
J77 C11 H111 SING N N 28 
J77 C11 H112 SING N N 29 
J77 C12 C13  SING N N 30 
J77 C12 H121 SING N N 31 
J77 C12 H122 SING N N 32 
J77 C13 O14  SING N N 33 
J77 C13 H131 SING N N 34 
J77 C13 H132 SING N N 35 
J77 O14 C15  SING N N 36 
J77 C15 C16  DOUB Y N 37 
J77 C15 C20  SING Y N 38 
J77 C16 C17  SING Y N 39 
J77 C16 H16  SING N N 40 
J77 C17 C18  DOUB Y N 41 
J77 C17 H17  SING N N 42 
J77 C18 C19  SING Y N 43 
J77 C18 C21  SING N N 44 
J77 C19 C20  DOUB Y N 45 
J77 C19 H19  SING N N 46 
J77 C20 H20  SING N N 47 
J77 C21 O22  DOUB N N 48 
J77 C21 O23  SING N N 49 
J77 O23 C24  SING N N 50 
J77 C24 C25  SING N N 51 
J77 C24 H241 SING N N 52 
J77 C24 H242 SING N N 53 
J77 C25 H251 SING N N 54 
J77 C25 H252 SING N N 55 
J77 C25 H253 SING N N 56 
# 
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 
J77 SMILES           ACDLabs              10.04 O=C(OCC)c3ccc(OCCC2CCN(c1nnc(cc1)C)CC2)cc3                                                                                    
J77 InChI            InChI                1.02b InChI=1/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3 
J77 InChIKey         InChI                1.02b KCHIOGFOPPOUJC-UHFFFAOYAK                                                                                                     
J77 SMILES_CANONICAL CACTVS               3.341 CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cc1                                                                                    
J77 SMILES           CACTVS               3.341 CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cc1                                                                                    
J77 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)c1ccc(cc1)OCCC2CCN(CC2)c3ccc(nn3)C                                                                                    
J77 SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)c1ccc(cc1)OCCC2CCN(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 
J77 "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl 4-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}benzoate" 
J77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 4-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]benzoate" 
# 
