data_LM3 # _chem_comp.id LM3 _chem_comp.name "N,N-dimethyl-6-(naphthalen-1-yl)-5-(pyridin-4-yl)pyridazin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-01 _chem_comp.pdbx_modified_date 2013-05-31 _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 326.394 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LM3 _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 4F9Y _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 LM3 C3 C3 C 0 1 N N N 0.243 5.328 21.517 5.287 -0.378 -0.395 C3 LM3 1 LM3 N2 N2 N 0 1 N N N -0.205 4.072 22.134 4.305 -1.406 -0.043 N2 LM3 2 LM3 C1 C1 C 0 1 N N N 0.520 3.794 23.379 4.733 -2.795 0.143 C1 LM3 3 LM3 C4 C4 C 0 1 Y N N -1.216 3.260 21.555 2.967 -1.064 0.116 C4 LM3 4 LM3 N9 N9 N 0 1 Y N N -1.912 3.800 20.511 2.097 -1.972 0.536 N9 LM3 5 LM3 N8 N8 N 0 1 Y N N -2.861 3.161 19.915 0.852 -1.708 0.705 N8 LM3 6 LM3 C7 C7 C 0 1 Y N N -3.206 1.874 20.253 0.346 -0.505 0.468 C7 LM3 7 LM3 C6 C6 C 0 1 Y N N -2.579 1.263 21.335 1.191 0.530 0.017 C6 LM3 8 LM3 C10 C10 C 0 1 Y N N -2.876 -0.136 21.757 0.661 1.887 -0.257 C10 LM3 9 LM3 C21 C21 C 0 1 Y N N -3.113 -0.470 23.075 1.203 3.011 0.375 C21 LM3 10 LM3 C20 C20 C 0 1 Y N N -3.335 -1.800 23.402 0.680 4.256 0.091 C20 LM3 11 LM3 N19 N19 N 0 1 Y N N -3.310 -2.789 22.433 -0.317 4.393 -0.762 N19 LM3 12 LM3 C18 C18 C 0 1 Y N N -3.064 -2.459 21.104 -0.857 3.359 -1.379 C18 LM3 13 LM3 C17 C17 C 0 1 Y N N -2.838 -1.133 20.787 -0.391 2.080 -1.158 C17 LM3 14 LM3 C5 C5 C 0 1 Y N N -1.553 1.965 21.973 2.542 0.234 -0.162 C5 LM3 15 LM3 C11 C11 C 0 1 Y N N -4.331 1.301 19.489 -1.096 -0.251 0.677 C11 LM3 16 LM3 C16 C16 C 0 1 Y N N -4.327 1.101 18.135 -2.065 -1.088 0.071 C16 LM3 17 LM3 C25 C25 C 0 1 Y N N -3.229 1.399 17.353 -1.689 -2.168 -0.740 C25 LM3 18 LM3 C24 C24 C 0 1 Y N N -3.277 1.142 15.989 -2.648 -2.952 -1.306 C24 LM3 19 LM3 C23 C23 C 0 1 Y N N -4.414 0.624 15.412 -4.001 -2.697 -1.092 C23 LM3 20 LM3 C22 C22 C 0 1 Y N N -5.532 0.330 16.177 -4.402 -1.657 -0.310 C22 LM3 21 LM3 C15 C15 C 0 1 Y N N -5.478 0.577 17.536 -3.440 -0.827 0.291 C15 LM3 22 LM3 C14 C14 C 0 1 Y N N -6.581 0.279 18.280 -3.818 0.255 1.105 C14 LM3 23 LM3 C13 C13 C 0 1 Y N N -6.593 0.507 19.626 -2.867 1.045 1.676 C13 LM3 24 LM3 C12 C12 C 0 1 Y N N -5.472 1.010 20.218 -1.513 0.803 1.471 C12 LM3 25 LM3 H1 H1 H 0 1 N N N 1.028 5.783 22.139 5.365 -0.307 -1.480 H1 LM3 26 LM3 H2 H2 H 0 1 N N N 0.643 5.121 20.514 4.968 0.583 0.009 H2 LM3 27 LM3 H3 H3 H 0 1 N N N -0.608 6.021 21.437 6.258 -0.644 0.023 H3 LM3 28 LM3 H4 H4 H 0 1 N N N 0.159 2.849 23.811 5.005 -2.955 1.187 H4 LM3 29 LM3 H5 H5 H 0 1 N N N 1.596 3.712 23.166 3.918 -3.466 -0.127 H5 LM3 30 LM3 H6 H6 H 0 1 N N N 0.349 4.613 24.093 5.596 -2.997 -0.491 H6 LM3 31 LM3 H7 H7 H 0 1 N N N -3.125 0.292 23.840 2.019 2.906 1.075 H7 LM3 32 LM3 H8 H8 H 0 1 N N N -3.531 -2.068 24.430 1.091 5.130 0.574 H8 LM3 33 LM3 H9 H9 H 0 1 N N N -3.050 -3.221 20.339 -1.672 3.517 -2.070 H9 LM3 34 LM3 H10 H10 H 0 1 N N N -2.627 -0.864 19.762 -0.837 1.238 -1.667 H10 LM3 35 LM3 H11 H11 H 0 1 N N N -1.017 1.508 22.792 3.237 0.987 -0.502 H11 LM3 36 LM3 H12 H12 H 0 1 N N N -2.343 1.827 17.797 -0.644 -2.376 -0.915 H12 LM3 37 LM3 H13 H13 H 0 1 N N N -2.413 1.351 15.375 -2.356 -3.783 -1.931 H13 LM3 38 LM3 H14 H14 H 0 1 N N N -4.436 0.444 14.347 -4.742 -3.333 -1.552 H14 LM3 39 LM3 H15 H15 H 0 1 N N N -6.422 -0.081 15.723 -5.454 -1.471 -0.152 H15 LM3 40 LM3 H16 H16 H 0 1 N N N -7.453 -0.141 17.800 -4.864 0.460 1.277 H16 LM3 41 LM3 H17 H17 H 0 1 N N N -7.475 0.293 20.212 -3.170 1.874 2.298 H17 LM3 42 LM3 H18 H18 H 0 1 N N N -5.474 1.186 21.284 -0.779 1.443 1.939 H18 LM3 43 # 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 LM3 C23 C24 DOUB Y N 1 LM3 C23 C22 SING Y N 2 LM3 C24 C25 SING Y N 3 LM3 C22 C15 DOUB Y N 4 LM3 C25 C16 DOUB Y N 5 LM3 C15 C16 SING Y N 6 LM3 C15 C14 SING Y N 7 LM3 C16 C11 SING Y N 8 LM3 C14 C13 DOUB Y N 9 LM3 C11 C12 DOUB Y N 10 LM3 C11 C7 SING N N 11 LM3 C13 C12 SING Y N 12 LM3 N8 C7 DOUB Y N 13 LM3 N8 N9 SING Y N 14 LM3 C7 C6 SING Y N 15 LM3 N9 C4 DOUB Y N 16 LM3 C17 C18 DOUB Y N 17 LM3 C17 C10 SING Y N 18 LM3 C18 N19 SING Y N 19 LM3 C6 C10 SING N N 20 LM3 C6 C5 DOUB Y N 21 LM3 C3 N2 SING N N 22 LM3 C4 C5 SING Y N 23 LM3 C4 N2 SING N N 24 LM3 C10 C21 DOUB Y N 25 LM3 N2 C1 SING N N 26 LM3 N19 C20 DOUB Y N 27 LM3 C21 C20 SING Y N 28 LM3 C3 H1 SING N N 29 LM3 C3 H2 SING N N 30 LM3 C3 H3 SING N N 31 LM3 C1 H4 SING N N 32 LM3 C1 H5 SING N N 33 LM3 C1 H6 SING N N 34 LM3 C21 H7 SING N N 35 LM3 C20 H8 SING N N 36 LM3 C18 H9 SING N N 37 LM3 C17 H10 SING N N 38 LM3 C5 H11 SING N N 39 LM3 C25 H12 SING N N 40 LM3 C24 H13 SING N N 41 LM3 C23 H14 SING N N 42 LM3 C22 H15 SING N N 43 LM3 C14 H16 SING N N 44 LM3 C13 H17 SING N N 45 LM3 C12 H18 SING N N 46 # 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 LM3 SMILES ACDLabs 12.01 "n4ccc(c3cc(nnc3c1cccc2c1cccc2)N(C)C)cc4" LM3 InChI InChI 1.03 "InChI=1S/C21H18N4/c1-25(2)20-14-19(16-10-12-22-13-11-16)21(24-23-20)18-9-5-7-15-6-3-4-8-17(15)18/h3-14H,1-2H3" LM3 InChIKey InChI 1.03 GEAPHVHHVPDTKQ-UHFFFAOYSA-N LM3 SMILES_CANONICAL CACTVS 3.370 "CN(C)c1cc(c2ccncc2)c(nn1)c3cccc4ccccc34" LM3 SMILES CACTVS 3.370 "CN(C)c1cc(c2ccncc2)c(nn1)c3cccc4ccccc34" LM3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)c1cc(c(nn1)c2cccc3c2cccc3)c4ccncc4" LM3 SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)c1cc(c(nn1)c2cccc3c2cccc3)c4ccncc4" # 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 LM3 "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-dimethyl-6-(naphthalen-1-yl)-5-(pyridin-4-yl)pyridazin-3-amine" LM3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 N,N-dimethyl-6-naphthalen-1-yl-5-pyridin-4-yl-pyridazin-3-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LM3 "Create component" 2012-06-01 RCSB LM3 "Initial release" 2013-06-05 RCSB #