data_JEN # _chem_comp.id JEN _chem_comp.name "3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 284.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JEN _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 1R09 _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 JEN C1 C1 C 0 1 N N N 35.944 8.159 126.576 0.767 1.179 6.458 C1 JEN 1 JEN O2 O2 O 0 1 N N N 36.217 7.801 125.229 -0.326 0.298 6.196 O2 JEN 2 JEN C3 C3 C 0 1 Y N N 37.056 6.779 125.007 -0.284 0.002 4.871 C3 JEN 3 JEN N4 N4 N 0 1 Y N N 37.349 5.951 125.972 0.658 0.523 4.107 N4 JEN 4 JEN N5 N5 N 0 1 Y N N 38.194 4.912 125.711 0.739 0.268 2.851 N5 JEN 5 JEN C6 C6 C 0 1 Y N N 38.698 4.734 124.495 -0.121 -0.525 2.237 C6 JEN 6 JEN C7 C7 C 0 1 Y N N 38.406 5.652 123.437 -1.156 -1.119 2.961 C7 JEN 7 JEN C8 C8 C 0 1 Y N N 37.574 6.669 123.699 -1.239 -0.846 4.315 C8 JEN 8 JEN N9 N9 N 0 1 N N N 39.441 3.601 124.243 0.004 -0.769 0.871 N9 JEN 9 JEN C10 C10 C 0 1 N N N 40.227 3.045 125.335 1.174 -0.009 0.413 C10 JEN 10 JEN C11 C11 C 0 1 N N N 40.662 1.645 125.027 1.303 -0.130 -1.105 C11 JEN 11 JEN N12 N12 N 0 1 N N N 41.417 1.560 123.779 0.128 0.466 -1.750 N12 JEN 12 JEN C13 C13 C 0 1 N N N 40.693 2.213 122.674 -1.041 -0.292 -1.292 C13 JEN 13 JEN C14 C14 C 0 1 N N N 40.263 3.597 123.026 -1.171 -0.171 0.226 C14 JEN 14 JEN C15 C15 C 0 1 Y N N 42.068 0.356 123.492 0.254 0.222 -3.119 C15 JEN 15 JEN C16 C16 C 0 1 Y N N 43.393 0.110 123.846 -0.722 0.670 -3.999 C16 JEN 16 JEN C17 C17 C 0 1 Y N N 44.058 -1.057 123.505 -0.592 0.431 -5.353 C17 JEN 17 JEN C18 C18 C 0 1 Y N N 43.391 -2.007 122.769 0.504 -0.261 -5.832 C18 JEN 18 JEN C19 C19 C 0 1 Y N N 42.084 -1.799 122.407 1.476 -0.713 -4.958 C19 JEN 19 JEN C20 C20 C 0 1 Y N N 41.423 -0.660 122.770 1.355 -0.473 -3.604 C20 JEN 20 JEN C21 C21 C 0 1 N N N 45.490 -1.266 123.939 -1.648 0.921 -6.309 C21 JEN 21 JEN H11 1H1 H 0 1 N N N 35.246 9.008 126.760 0.659 2.081 5.856 H11 JEN 22 JEN H12 2H1 H 0 1 N N N 35.579 7.260 127.126 0.775 1.445 7.514 H12 JEN 23 JEN H13 3H1 H 0 1 N N N 36.906 8.354 127.104 1.703 0.681 6.202 H13 JEN 24 JEN H7 H7 H 0 1 N N N 38.822 5.575 122.418 -1.870 -1.770 2.479 H7 JEN 25 JEN H8 H8 H 0 1 N N N 37.330 7.373 122.886 -2.020 -1.279 4.923 H8 JEN 26 JEN H101 1H10 H 0 0 N N N 41.094 3.697 125.590 1.054 1.039 0.684 H101 JEN 27 JEN H102 2H10 H 0 0 N N N 39.680 3.101 126.305 2.072 -0.405 0.887 H102 JEN 28 JEN H111 1H11 H 0 0 N N N 41.236 1.206 125.875 2.202 0.389 -1.435 H111 JEN 29 JEN H112 2H11 H 0 0 N N N 39.793 0.946 125.020 1.372 -1.183 -1.380 H112 JEN 30 JEN H131 1H13 H 0 0 N N N 41.294 2.203 121.735 -1.939 0.103 -1.766 H131 JEN 31 JEN H132 2H13 H 0 0 N N N 39.828 1.594 122.336 -0.921 -1.341 -1.563 H132 JEN 32 JEN H141 1H14 H 0 0 N N N 39.740 4.093 122.175 -2.070 -0.692 0.556 H141 JEN 33 JEN H142 2H14 H 0 0 N N N 41.134 4.287 123.116 -1.240 0.881 0.501 H142 JEN 34 JEN H16 H16 H 0 1 N N N 43.940 0.874 124.422 -1.579 1.210 -3.626 H16 JEN 35 JEN H18 H18 H 0 1 N N N 43.904 -2.936 122.469 0.602 -0.449 -6.891 H18 JEN 36 JEN H19 H19 H 0 1 N N N 41.554 -2.562 121.812 2.332 -1.253 -5.336 H19 JEN 37 JEN H20 H20 H 0 1 N N N 40.363 -0.560 122.478 2.115 -0.825 -2.922 H20 JEN 38 JEN H211 1H21 H 0 0 N N N 46.025 -2.205 123.664 -2.414 0.155 -6.429 H211 JEN 39 JEN H212 2H21 H 0 0 N N N 46.095 -0.399 123.585 -2.103 1.830 -5.914 H212 JEN 40 JEN H213 3H21 H 0 0 N N N 45.544 -1.139 125.045 -1.193 1.134 -7.276 H213 JEN 41 # 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 JEN C1 O2 SING N N 1 JEN C1 H11 SING N N 2 JEN C1 H12 SING N N 3 JEN C1 H13 SING N N 4 JEN O2 C3 SING N N 5 JEN C3 N4 DOUB Y N 6 JEN C3 C8 SING Y N 7 JEN N4 N5 SING Y N 8 JEN N5 C6 DOUB Y N 9 JEN C6 C7 SING Y N 10 JEN C6 N9 SING N N 11 JEN C7 C8 DOUB Y N 12 JEN C7 H7 SING N N 13 JEN C8 H8 SING N N 14 JEN N9 C10 SING N N 15 JEN N9 C14 SING N N 16 JEN C10 C11 SING N N 17 JEN C10 H101 SING N N 18 JEN C10 H102 SING N N 19 JEN C11 N12 SING N N 20 JEN C11 H111 SING N N 21 JEN C11 H112 SING N N 22 JEN N12 C13 SING N N 23 JEN N12 C15 SING N N 24 JEN C13 C14 SING N N 25 JEN C13 H131 SING N N 26 JEN C13 H132 SING N N 27 JEN C14 H141 SING N N 28 JEN C14 H142 SING N N 29 JEN C15 C16 DOUB Y N 30 JEN C15 C20 SING Y N 31 JEN C16 C17 SING Y N 32 JEN C16 H16 SING N N 33 JEN C17 C18 DOUB Y N 34 JEN C17 C21 SING N N 35 JEN C18 C19 SING Y N 36 JEN C18 H18 SING N N 37 JEN C19 C20 DOUB Y N 38 JEN C19 H19 SING N N 39 JEN C20 H20 SING N N 40 JEN C21 H211 SING N N 41 JEN C21 H212 SING N N 42 JEN C21 H213 SING N N 43 # 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 JEN SMILES ACDLabs 10.04 "n1nc(ccc1OC)N3CCN(c2cc(ccc2)C)CC3" JEN SMILES_CANONICAL CACTVS 3.341 "COc1ccc(nn1)N2CCN(CC2)c3cccc(C)c3" JEN SMILES CACTVS 3.341 "COc1ccc(nn1)N2CCN(CC2)c3cccc(C)c3" JEN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1)N2CCN(CC2)c3ccc(nn3)OC" JEN SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1)N2CCN(CC2)c3ccc(nn3)OC" JEN InChI InChI 1.03 "InChI=1S/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3" JEN InChIKey InChI 1.03 DDOAUTHWSCUHQA-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 JEN "SYSTEMATIC NAME" ACDLabs 10.04 "3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine" JEN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]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 JEN "Create component" 1999-07-08 RCSB JEN "Modify descriptor" 2011-06-04 RCSB #