data_LM4 # _chem_comp.id LM4 _chem_comp.name "N,N-dimethyl-6-(naphthalen-2-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 2012-05-31 _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 LM4 _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 4F9W _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 LM4 C3 C3 C 0 1 N N N 0.919 4.669 22.642 5.676 -0.337 -0.136 C3 LM4 1 LM4 N2 N2 N 0 1 N N N 0.404 3.373 23.071 4.710 -1.436 -0.049 N2 LM4 2 LM4 C1 C1 C 0 1 N N N 1.006 2.699 24.224 5.179 -2.823 -0.028 C1 LM4 3 LM4 C4 C4 C 0 1 Y N N -0.616 2.759 22.312 3.349 -1.161 0.014 C4 LM4 4 LM4 N9 N9 N 0 1 Y N N -1.082 3.407 21.227 2.482 -2.146 0.199 N9 LM4 5 LM4 N8 N8 N 0 1 Y N N -2.074 2.889 20.409 1.216 -1.947 0.270 N8 LM4 6 LM4 C7 C7 C 0 1 Y N N -2.606 1.687 20.648 0.684 -0.738 0.163 C7 LM4 7 LM4 C6 C6 C 0 1 Y N N -2.149 0.938 21.764 1.522 0.378 -0.034 C6 LM4 8 LM4 C10 C10 C 0 1 Y N N -2.605 -0.460 22.080 0.962 1.745 -0.158 C10 LM4 9 LM4 C21 C21 C 0 1 Y N N -2.639 -1.408 21.058 -0.093 2.013 -1.035 C21 LM4 10 LM4 C20 C20 C 0 1 Y N N -2.990 -2.725 21.336 -0.584 3.300 -1.118 C20 LM4 11 LM4 N19 N19 N 0 1 Y N N -3.278 -3.090 22.600 -0.072 4.269 -0.385 N19 LM4 12 LM4 C18 C18 C 0 1 Y N N -3.211 -2.214 23.612 0.924 4.059 0.455 C18 LM4 13 LM4 C17 C17 C 0 1 Y N N -2.852 -0.895 23.394 1.471 2.801 0.605 C17 LM4 14 LM4 C5 C5 C 0 1 Y N N -1.140 1.487 22.586 2.897 0.152 -0.110 C5 LM4 15 LM4 C11 C11 C 0 1 Y N N -3.625 1.196 19.717 -0.784 -0.560 0.252 C11 LM4 16 LM4 C16 C16 C 0 1 Y N N -3.310 1.138 18.376 -1.625 -1.533 -0.259 C16 LM4 17 LM4 C15 C15 C 0 1 Y N N -4.231 0.663 17.470 -3.015 -1.362 -0.167 C15 LM4 18 LM4 C25 C25 C 0 1 Y N N -3.906 0.601 16.130 -3.901 -2.328 -0.674 C25 LM4 19 LM4 C24 C24 C 0 1 Y N N -4.829 0.118 15.210 -5.244 -2.131 -0.568 C24 LM4 20 LM4 C23 C23 C 0 1 Y N N -6.084 -0.324 15.630 -5.755 -0.985 0.036 C23 LM4 21 LM4 C22 C22 C 0 1 Y N N -6.393 -0.234 16.982 -4.927 -0.028 0.538 C22 LM4 22 LM4 C14 C14 C 0 1 Y N N -5.485 0.256 17.895 -3.535 -0.195 0.448 C14 LM4 23 LM4 C13 C13 C 0 1 Y N N -5.803 0.297 19.237 -2.653 0.776 0.957 C13 LM4 24 LM4 C12 C12 C 0 1 Y N N -4.876 0.759 20.154 -1.312 0.592 0.859 C12 LM4 25 LM4 H1 H1 H 0 1 N N N 1.702 5.002 23.339 6.686 -0.744 -0.176 H1 LM4 26 LM4 H2 H2 H 0 1 N N N 1.342 4.579 21.631 5.483 0.245 -1.037 H2 LM4 27 LM4 H3 H3 H 0 1 N N N 0.100 5.404 22.632 5.577 0.304 0.740 H3 LM4 28 LM4 H4 H4 H 0 1 N N N 1.774 3.348 24.669 5.350 -3.134 1.003 H4 LM4 29 LM4 H5 H5 H 0 1 N N N 0.228 2.487 24.972 4.426 -3.468 -0.482 H5 LM4 30 LM4 H6 H6 H 0 1 N N N 1.468 1.756 23.897 6.110 -2.901 -0.590 H6 LM4 31 LM4 H7 H7 H 0 1 N N N -2.392 -1.119 20.047 -0.517 1.224 -1.639 H7 LM4 32 LM4 H8 H8 H 0 1 N N N -3.031 -3.453 20.540 -1.399 3.516 -1.793 H8 LM4 33 LM4 H9 H9 H 0 1 N N N -3.441 -2.543 24.615 1.313 4.882 1.036 H9 LM4 34 LM4 H10 H10 H 0 1 N N N -2.763 -0.209 24.223 2.283 2.635 1.297 H10 LM4 35 LM4 H11 H11 H 0 1 N N N -0.770 0.924 23.430 3.589 0.968 -0.257 H11 LM4 36 LM4 H12 H12 H 0 1 N N N -2.339 1.466 18.036 -1.215 -2.417 -0.725 H12 LM4 37 LM4 H13 H13 H 0 1 N N N -2.933 0.928 15.796 -3.519 -3.221 -1.145 H13 LM4 38 LM4 H14 H14 H 0 1 N N N -4.573 0.085 14.161 -5.923 -2.875 -0.959 H14 LM4 39 LM4 H15 H15 H 0 1 N N N -6.796 -0.725 14.924 -6.825 -0.853 0.107 H15 LM4 40 LM4 H16 H16 H 0 1 N N N -7.366 -0.555 17.324 -5.338 0.856 1.002 H16 LM4 41 LM4 H17 H17 H 0 1 N N N -6.776 -0.032 19.572 -3.043 1.667 1.426 H17 LM4 42 LM4 H18 H18 H 0 1 N N N -5.120 0.781 21.206 -0.641 1.339 1.256 H18 LM4 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 LM4 C24 C23 DOUB Y N 1 LM4 C24 C25 SING Y N 2 LM4 C23 C22 SING Y N 3 LM4 C25 C15 DOUB Y N 4 LM4 C22 C14 DOUB Y N 5 LM4 C15 C14 SING Y N 6 LM4 C15 C16 SING Y N 7 LM4 C14 C13 SING Y N 8 LM4 C16 C11 DOUB Y N 9 LM4 C13 C12 DOUB Y N 10 LM4 C11 C12 SING Y N 11 LM4 C11 C7 SING N N 12 LM4 N8 C7 DOUB Y N 13 LM4 N8 N9 SING Y N 14 LM4 C7 C6 SING Y N 15 LM4 C21 C20 DOUB Y N 16 LM4 C21 C10 SING Y N 17 LM4 N9 C4 DOUB Y N 18 LM4 C20 N19 SING Y N 19 LM4 C6 C10 SING N N 20 LM4 C6 C5 DOUB Y N 21 LM4 C10 C17 DOUB Y N 22 LM4 C4 C5 SING Y N 23 LM4 C4 N2 SING N N 24 LM4 N19 C18 DOUB Y N 25 LM4 C3 N2 SING N N 26 LM4 N2 C1 SING N N 27 LM4 C17 C18 SING Y N 28 LM4 C3 H1 SING N N 29 LM4 C3 H2 SING N N 30 LM4 C3 H3 SING N N 31 LM4 C1 H4 SING N N 32 LM4 C1 H5 SING N N 33 LM4 C1 H6 SING N N 34 LM4 C21 H7 SING N N 35 LM4 C20 H8 SING N N 36 LM4 C18 H9 SING N N 37 LM4 C17 H10 SING N N 38 LM4 C5 H11 SING N N 39 LM4 C16 H12 SING N N 40 LM4 C25 H13 SING N N 41 LM4 C24 H14 SING N N 42 LM4 C23 H15 SING N N 43 LM4 C22 H16 SING N N 44 LM4 C13 H17 SING N N 45 LM4 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 LM4 SMILES ACDLabs 12.01 "n4ccc(c3cc(nnc3c1ccc2c(c1)cccc2)N(C)C)cc4" LM4 InChI InChI 1.03 "InChI=1S/C21H18N4/c1-25(2)20-14-19(16-9-11-22-12-10-16)21(24-23-20)18-8-7-15-5-3-4-6-17(15)13-18/h3-14H,1-2H3" LM4 InChIKey InChI 1.03 ODFGOBPLQKLCRM-UHFFFAOYSA-N LM4 SMILES_CANONICAL CACTVS 3.370 "CN(C)c1cc(c2ccncc2)c(nn1)c3ccc4ccccc4c3" LM4 SMILES CACTVS 3.370 "CN(C)c1cc(c2ccncc2)c(nn1)c3ccc4ccccc4c3" LM4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)c1cc(c(nn1)c2ccc3ccccc3c2)c4ccncc4" LM4 SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)c1cc(c(nn1)c2ccc3ccccc3c2)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 LM4 "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-dimethyl-6-(naphthalen-2-yl)-5-(pyridin-4-yl)pyridazin-3-amine" LM4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 N,N-dimethyl-6-naphthalen-2-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 LM4 "Create component" 2012-05-31 RCSB LM4 "Initial release" 2013-06-05 RCSB #