data_7GL # _chem_comp.id 7GL _chem_comp.name "6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-20 _chem_comp.pdbx_modified_date 2016-12-22 _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 310.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7GL _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 5TKD _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 7GL C13 C1 C 0 1 Y N N 11.720 -6.262 27.268 3.236 1.729 -0.432 C13 7GL 1 7GL C18 C2 C 0 1 N N N 16.016 -6.199 27.347 3.235 -2.203 1.249 C18 7GL 2 7GL C17 C3 C 0 1 Y N N 13.773 -5.752 28.413 2.081 -0.054 0.694 C17 7GL 3 7GL C16 C4 C 0 1 Y N N 14.509 -6.295 27.367 3.232 -0.817 0.657 C16 7GL 4 7GL C15 C5 C 0 1 Y N N 13.819 -6.848 26.297 4.378 -0.315 0.069 C15 7GL 5 7GL C19 C6 C 0 1 N N N 11.716 -7.451 25.043 5.637 1.506 -1.099 C19 7GL 6 7GL C21 C7 C 0 1 N N N 8.585 -2.607 32.816 -3.805 3.790 0.218 C21 7GL 7 7GL C11 C8 C 0 1 N N N 15.383 -1.530 30.057 -1.099 -3.035 -0.275 C11 7GL 8 7GL C12 C9 C 0 1 Y N N 12.380 -5.715 28.364 2.080 1.224 0.148 C12 7GL 9 7GL C1 C10 C 0 1 Y N N 12.091 -1.808 31.733 -2.800 0.160 -0.058 C1 7GL 10 7GL N2 N1 N 0 1 Y N N 13.024 -2.302 30.835 -1.646 -0.563 -0.088 N2 7GL 11 7GL N3 N2 N 0 1 Y N N 12.866 -3.421 30.040 -0.407 0.079 -0.005 N3 7GL 12 7GL C4 C11 C 0 1 Y N N 11.726 -4.021 30.183 -0.330 1.387 0.103 C4 7GL 13 7GL C5 C12 C 0 1 Y N N 10.689 -3.602 31.051 -1.492 2.172 0.138 C5 7GL 14 7GL C6 C13 C 0 1 Y N N 10.838 -2.490 31.834 -2.729 1.569 0.058 C6 7GL 15 7GL N7 N3 N 0 1 Y N N 12.552 -0.720 32.336 -3.832 -0.678 -0.147 N7 7GL 16 7GL C8 C14 C 0 1 Y N N 13.795 -0.511 31.794 -3.390 -1.921 -0.239 C8 7GL 17 7GL C9 C15 C 0 1 Y N N 14.138 -1.461 30.861 -2.003 -1.888 -0.205 C9 7GL 18 7GL N10 N4 N 0 1 N N N 11.583 -5.162 29.395 0.918 1.999 0.184 N10 7GL 19 7GL C14 C16 C 0 1 Y N N 12.433 -6.847 26.229 4.382 0.959 -0.470 C14 7GL 20 7GL N20 N5 N 0 1 N N N 9.897 -2.003 32.665 -3.891 2.333 0.097 N20 7GL 21 7GL N22 N6 N 0 1 N N N 15.548 -2.482 29.142 0.197 -2.893 0.068 N22 7GL 22 7GL O23 O1 O 0 1 N N N 16.260 -0.675 30.278 -1.516 -4.117 -0.643 O23 7GL 23 7GL H27 H1 H 0 1 N N N 10.641 -6.231 27.225 3.238 2.722 -0.857 H27 7GL 24 7GL H31 H2 H 0 1 N N N 16.318 -5.257 26.865 2.732 -2.890 0.568 H31 7GL 25 7GL H32 H3 H 0 1 N N N 16.398 -6.222 28.378 4.263 -2.531 1.402 H32 7GL 26 7GL H30 H4 H 0 1 N N N 16.430 -7.048 26.783 2.711 -2.191 2.205 H30 7GL 27 7GL H29 H5 H 0 1 N N N 14.287 -5.353 29.275 1.184 -0.450 1.145 H29 7GL 28 7GL H28 H6 H 0 1 N N N 14.380 -7.294 25.490 5.274 -0.917 0.035 H28 7GL 29 7GL H33 H7 H 0 1 N N N 11.511 -8.514 25.240 5.651 1.254 -2.160 H33 7GL 30 7GL H34 H8 H 0 1 N N N 10.768 -6.919 24.878 5.659 2.589 -0.983 H34 7GL 31 7GL H35 H9 H 0 1 N N N 12.348 -7.360 24.147 6.508 1.070 -0.611 H35 7GL 32 7GL H37 H10 H 0 1 N N N 7.998 -2.032 33.547 -3.252 4.193 -0.631 H37 7GL 33 7GL H38 H11 H 0 1 N N N 8.066 -2.604 31.846 -4.809 4.214 0.232 H38 7GL 34 7GL H39 H12 H 0 1 N N N 8.697 -3.643 33.169 -3.289 4.048 1.142 H39 7GL 35 7GL H24 H13 H 0 1 N N N 9.770 -4.167 31.096 -1.418 3.246 0.227 H24 7GL 36 7GL H25 H14 H 0 1 N N N 14.436 0.313 32.071 -4.002 -2.806 -0.324 H25 7GL 37 7GL H26 H16 H 0 1 N N N 10.759 -5.692 29.597 0.980 2.963 0.265 H26 7GL 38 7GL H36 H17 H 0 1 N N N 10.307 -2.005 33.577 -4.757 1.901 0.044 H36 7GL 39 7GL H41 H18 H 0 1 N N N 16.394 -2.523 28.611 0.818 -3.625 -0.071 H41 7GL 40 7GL H40 H19 H 0 1 N N N 14.826 -3.156 28.986 0.509 -2.059 0.453 H40 7GL 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 7GL C19 C14 SING N N 1 7GL C14 C15 DOUB Y N 2 7GL C14 C13 SING Y N 3 7GL C15 C16 SING Y N 4 7GL C13 C12 DOUB Y N 5 7GL C18 C16 SING N N 6 7GL C16 C17 DOUB Y N 7 7GL C12 C17 SING Y N 8 7GL C12 N10 SING N N 9 7GL N22 C11 SING N N 10 7GL N10 C4 SING N N 11 7GL N3 C4 DOUB Y N 12 7GL N3 N2 SING Y N 13 7GL C11 O23 DOUB N N 14 7GL C11 C9 SING N N 15 7GL C4 C5 SING Y N 16 7GL N2 C9 SING Y N 17 7GL N2 C1 SING Y N 18 7GL C9 C8 DOUB Y N 19 7GL C5 C6 DOUB Y N 20 7GL C1 C6 SING Y N 21 7GL C1 N7 DOUB Y N 22 7GL C8 N7 SING Y N 23 7GL C6 N20 SING N N 24 7GL N20 C21 SING N N 25 7GL C13 H27 SING N N 26 7GL C18 H31 SING N N 27 7GL C18 H32 SING N N 28 7GL C18 H30 SING N N 29 7GL C17 H29 SING N N 30 7GL C15 H28 SING N N 31 7GL C19 H33 SING N N 32 7GL C19 H34 SING N N 33 7GL C19 H35 SING N N 34 7GL C21 H37 SING N N 35 7GL C21 H38 SING N N 36 7GL C21 H39 SING N N 37 7GL C5 H24 SING N N 38 7GL C8 H25 SING N N 39 7GL N10 H26 SING N N 40 7GL N20 H36 SING N N 41 7GL N22 H41 SING N N 42 7GL N22 H40 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 7GL SMILES ACDLabs 12.01 "c1c(cc(C)cc1C)Nc2nn3c(c(c2)NC)ncc3C(=O)N" 7GL InChI InChI 1.03 "InChI=1S/C16H18N6O/c1-9-4-10(2)6-11(5-9)20-14-7-12(18-3)16-19-8-13(15(17)23)22(16)21-14/h4-8,18H,1-3H3,(H2,17,23)(H,20,21)" 7GL InChIKey InChI 1.03 SNVFFECYFQEWTL-UHFFFAOYSA-N 7GL SMILES_CANONICAL CACTVS 3.385 "CNc1cc(Nc2cc(C)cc(C)c2)nn3c(cnc13)C(N)=O" 7GL SMILES CACTVS 3.385 "CNc1cc(Nc2cc(C)cc(C)c2)nn3c(cnc13)C(N)=O" 7GL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1)Nc2cc(c3ncc(n3n2)C(=O)N)NC)C" 7GL SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1)Nc2cc(c3ncc(n3n2)C(=O)N)NC)C" # 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 7GL "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide" 7GL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7GL "Create component" 2016-10-20 RCSB 7GL "Initial release" 2016-12-28 RCSB #