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 2020-06-17 _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 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" J78 InChI InChI 1.03 "InChI=1S/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 1.03 UEIUDEUUVLYRFV-UHFFFAOYSA-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J78 "Create component" 1999-07-08 RCSB J78 "Modify descriptor" 2011-06-04 RCSB J78 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id J78 _pdbx_chem_comp_synonyms.name R78206 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##