data_3GF # _chem_comp.id 3GF _chem_comp.name "6-(4-methylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-15 _chem_comp.pdbx_modified_date 2015-02-20 _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 381.473 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3GF _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 4R3C _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 3GF C29 C29 C 0 1 N N N 68.433 80.188 25.988 7.868 -0.986 -0.503 C29 3GF 1 3GF N26 N26 N 0 1 N N N 67.991 79.312 24.890 6.400 -0.990 -0.532 N26 3GF 2 3GF C27 C27 C 0 1 N N N 67.176 78.260 25.512 5.851 -1.584 0.695 C27 3GF 3 3GF C28 C28 C 0 1 N N N 66.474 77.343 24.514 4.325 -1.642 0.592 C28 3GF 4 3GF N18 N18 N 0 1 N N N 66.109 78.009 23.249 3.798 -0.286 0.385 N18 3GF 5 3GF C24 C24 C 0 1 N N N 66.772 79.227 22.769 4.347 0.308 -0.842 C24 3GF 6 3GF C25 C25 C 0 1 N N N 67.162 80.082 23.962 5.873 0.366 -0.739 C25 3GF 7 3GF C14 C14 C 0 1 Y N N 65.127 77.396 22.425 2.408 -0.289 0.358 C14 3GF 8 3GF C15 C15 C 0 1 Y N N 64.621 76.111 22.658 1.712 0.903 0.172 C15 3GF 9 3GF C16 C16 C 0 1 Y N N 63.656 75.568 21.806 0.318 0.848 0.152 C16 3GF 10 3GF C17 C17 C 0 1 Y N N 63.217 74.180 22.123 -0.495 2.073 -0.042 C17 3GF 11 3GF C19 C19 C 0 1 Y N N 63.251 73.200 21.138 -1.519 2.112 -0.993 C19 3GF 12 3GF C20 C20 C 0 1 Y N N 62.895 71.896 21.457 -2.251 3.273 -1.140 C20 3GF 13 3GF N21 N21 N 0 1 Y N N 62.552 71.571 22.716 -1.996 4.333 -0.399 N21 3GF 14 3GF C22 C22 C 0 1 Y N N 62.514 72.497 23.687 -1.039 4.338 0.509 C22 3GF 15 3GF C23 C23 C 0 1 Y N N 62.879 73.811 23.425 -0.262 3.218 0.725 C23 3GF 16 3GF C11 C11 C 0 1 Y N N 63.219 76.305 20.699 -0.291 -0.412 0.322 C11 3GF 17 3GF N12 N12 N 0 1 Y N N 63.732 77.518 20.486 0.464 -1.487 0.493 N12 3GF 18 3GF N13 N13 N 0 1 Y N N 64.685 78.047 21.346 1.746 -1.429 0.504 N13 3GF 19 3GF C8 C8 C 0 1 Y N N 62.224 75.817 19.714 -1.768 -0.533 0.311 C8 3GF 20 3GF C7 C7 C 0 1 Y N N 62.601 75.775 18.382 -2.359 -1.660 -0.229 C7 3GF 21 3GF C6 C6 C 0 1 Y N N 61.704 75.334 17.429 -3.758 -1.772 -0.232 C6 3GF 22 3GF C5 C5 C 0 1 Y N N 62.052 75.263 16.083 -4.396 -2.902 -0.771 C5 3GF 23 3GF C4 C4 C 0 1 Y N N 61.134 74.790 15.152 -5.755 -2.980 -0.758 C4 3GF 24 3GF C3 C3 C 0 1 Y N N 59.858 74.382 15.548 -6.526 -1.953 -0.217 C3 3GF 25 3GF C2 C2 C 0 1 Y N N 59.463 74.440 16.881 -5.943 -0.843 0.314 C2 3GF 26 3GF C1 C1 C 0 1 Y N N 60.351 74.900 17.845 -4.543 -0.727 0.319 C1 3GF 27 3GF C10 C10 C 0 1 Y N N 60.004 74.967 19.176 -3.910 0.407 0.860 C10 3GF 28 3GF C9 C9 C 0 1 Y N N 60.942 75.426 20.106 -2.556 0.496 0.854 C9 3GF 29 3GF H1 H1 H 0 1 N N N 69.057 79.613 26.688 8.233 -2.009 -0.417 H1 3GF 30 3GF H2 H2 H 0 1 N N N 69.018 81.024 25.577 8.248 -0.541 -1.423 H2 3GF 31 3GF H3 H3 H 0 1 N N N 67.554 80.582 26.519 8.214 -0.404 0.351 H3 3GF 32 3GF H5 H5 H 0 1 N N N 66.409 78.741 26.137 6.246 -2.592 0.819 H5 3GF 33 3GF H6 H6 H 0 1 N N N 67.832 77.644 26.145 6.135 -0.974 1.553 H6 3GF 34 3GF H7 H7 H 0 1 N N N 65.555 76.960 24.982 4.041 -2.274 -0.249 H7 3GF 35 3GF H8 H8 H 0 1 N N N 67.146 76.503 24.283 3.914 -2.056 1.513 H8 3GF 36 3GF H9 H9 H 0 1 N N N 67.673 78.956 22.199 4.064 -0.302 -1.699 H9 3GF 37 3GF H10 H10 H 0 1 N N N 66.084 79.790 22.121 3.952 1.316 -0.966 H10 3GF 38 3GF H11 H11 H 0 1 N N N 67.728 80.958 23.611 6.157 0.999 0.102 H11 3GF 39 3GF H12 H12 H 0 1 N N N 66.252 80.417 24.481 6.284 0.780 -1.660 H12 3GF 40 3GF H13 H13 H 0 1 N N N 64.978 75.537 23.500 2.234 1.840 0.047 H13 3GF 41 3GF H14 H14 H 0 1 N N N 63.552 73.451 20.132 -1.734 1.248 -1.603 H14 3GF 42 3GF H15 H15 H 0 1 N N N 62.894 71.137 20.688 -3.045 3.312 -1.872 H15 3GF 43 3GF H16 H16 H 0 1 N N N 62.197 72.218 24.681 -0.864 5.229 1.093 H16 3GF 44 3GF H17 H17 H 0 1 N N N 62.901 74.540 24.222 0.516 3.228 1.474 H17 3GF 45 3GF H18 H18 H 0 1 N N N 63.593 76.086 18.090 -1.749 -2.448 -0.646 H18 3GF 46 3GF H19 H19 H 0 1 N N N 63.035 75.575 15.762 -3.811 -3.706 -1.194 H19 3GF 47 3GF H20 H20 H 0 1 N N N 61.411 74.737 14.109 -6.243 -3.849 -1.173 H20 3GF 48 3GF H21 H21 H 0 1 N N N 59.165 74.015 14.806 -7.603 -2.038 -0.219 H21 3GF 49 3GF H22 H22 H 0 1 N N N 58.469 74.128 17.165 -6.554 -0.055 0.729 H22 3GF 50 3GF H23 H23 H 0 1 N N N 59.017 74.668 19.498 -4.502 1.207 1.281 H23 3GF 51 3GF H24 H24 H 0 1 N N N 60.669 75.479 21.150 -2.077 1.368 1.275 H24 3GF 52 # 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 3GF C4 C3 DOUB Y N 1 3GF C4 C5 SING Y N 2 3GF C3 C2 SING Y N 3 3GF C5 C6 DOUB Y N 4 3GF C2 C1 DOUB Y N 5 3GF C6 C1 SING Y N 6 3GF C6 C7 SING Y N 7 3GF C1 C10 SING Y N 8 3GF C7 C8 DOUB Y N 9 3GF C10 C9 DOUB Y N 10 3GF C8 C9 SING Y N 11 3GF C8 C11 SING N N 12 3GF N12 C11 DOUB Y N 13 3GF N12 N13 SING Y N 14 3GF C11 C16 SING Y N 15 3GF C19 C20 DOUB Y N 16 3GF C19 C17 SING Y N 17 3GF N13 C14 DOUB Y N 18 3GF C20 N21 SING Y N 19 3GF C16 C17 SING N N 20 3GF C16 C15 DOUB Y N 21 3GF C17 C23 DOUB Y N 22 3GF C14 C15 SING Y N 23 3GF C14 N18 SING N N 24 3GF N21 C22 DOUB Y N 25 3GF C24 N18 SING N N 26 3GF C24 C25 SING N N 27 3GF N18 C28 SING N N 28 3GF C23 C22 SING Y N 29 3GF C25 N26 SING N N 30 3GF C28 C27 SING N N 31 3GF N26 C27 SING N N 32 3GF N26 C29 SING N N 33 3GF C29 H1 SING N N 34 3GF C29 H2 SING N N 35 3GF C29 H3 SING N N 36 3GF C27 H5 SING N N 37 3GF C27 H6 SING N N 38 3GF C28 H7 SING N N 39 3GF C28 H8 SING N N 40 3GF C24 H9 SING N N 41 3GF C24 H10 SING N N 42 3GF C25 H11 SING N N 43 3GF C25 H12 SING N N 44 3GF C15 H13 SING N N 45 3GF C19 H14 SING N N 46 3GF C20 H15 SING N N 47 3GF C22 H16 SING N N 48 3GF C23 H17 SING N N 49 3GF C7 H18 SING N N 50 3GF C5 H19 SING N N 51 3GF C4 H20 SING N N 52 3GF C3 H21 SING N N 53 3GF C2 H22 SING N N 54 3GF C10 H23 SING N N 55 3GF C9 H24 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 3GF SMILES ACDLabs 12.01 "n4nc(c2cc1ccccc1cc2)c(c3ccncc3)cc4N5CCN(C)CC5" 3GF InChI InChI 1.03 "InChI=1S/C24H23N5/c1-28-12-14-29(15-13-28)23-17-22(19-8-10-25-11-9-19)24(27-26-23)21-7-6-18-4-2-3-5-20(18)16-21/h2-11,16-17H,12-15H2,1H3" 3GF InChIKey InChI 1.03 CIIVUDIZZJLXCN-UHFFFAOYSA-N 3GF SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2cc(c3ccncc3)c(nn2)c4ccc5ccccc5c4" 3GF SMILES CACTVS 3.385 "CN1CCN(CC1)c2cc(c3ccncc3)c(nn2)c4ccc5ccccc5c4" 3GF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)c2cc(c(nn2)c3ccc4ccccc4c3)c5ccncc5" 3GF SMILES "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)c2cc(c(nn2)c3ccc4ccccc4c3)c5ccncc5" # 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 3GF "SYSTEMATIC NAME" ACDLabs 12.01 "6-(4-methylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine" 3GF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(4-methylpiperazin-1-yl)-3-naphthalen-2-yl-4-pyridin-4-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 3GF "Create component" 2014-08-15 RCSB 3GF "Initial release" 2015-02-25 RCSB #