data_3K7 # _chem_comp.id 3K7 _chem_comp.name "6-chloro-3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-01 _chem_comp.pdbx_modified_date 2015-05-15 _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 318.758 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3K7 _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 4WAG _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 3K7 C1 C1 C 0 1 Y N N 37.617 22.708 -11.836 -2.074 -0.908 -0.405 C1 3K7 1 3K7 C2 C2 C 0 1 Y N N 36.381 22.981 -12.399 -1.023 -0.301 0.284 C2 3K7 2 3K7 C3 C3 C 0 1 Y N N 36.274 23.039 -13.778 -1.235 0.907 0.950 C3 3K7 3 3K7 C4 C4 C 0 1 Y N N 37.370 22.870 -14.594 -2.481 1.499 0.925 C4 3K7 4 3K7 C5 C5 C 0 1 Y N N 38.594 22.608 -14.030 -3.525 0.896 0.241 C5 3K7 5 3K7 C6 C6 C 0 1 Y N N 38.720 22.527 -12.658 -3.319 -0.307 -0.430 C6 3K7 6 3K7 O1 O1 O 0 1 N N N 39.646 22.445 -14.878 -4.752 1.483 0.220 O1 3K7 7 3K7 O2 O2 O 0 1 N N N 39.930 22.273 -12.095 -4.345 -0.896 -1.101 O2 3K7 8 3K7 C7 C7 C 0 1 Y N N 35.167 23.164 -11.550 0.311 -0.937 0.310 C7 3K7 9 3K7 C8 C8 C 0 1 Y N N 34.702 22.552 -10.297 0.584 -2.269 0.532 C8 3K7 10 3K7 N9 N1 N 0 1 Y N N 33.513 23.130 -10.050 1.901 -2.440 0.474 N9 3K7 11 3K7 C10 C9 C 0 1 Y N N 33.237 24.017 -11.035 2.487 -1.276 0.224 C10 3K7 12 3K7 N11 N2 N 0 1 Y N N 34.225 24.028 -11.926 1.517 -0.316 0.111 N11 3K7 13 3K7 C12 C10 C 0 1 Y N N 32.157 24.854 -11.241 3.843 -0.905 0.065 C12 3K7 14 3K7 C13 C11 C 0 1 Y N N 32.114 25.684 -12.350 4.147 0.415 -0.195 C13 3K7 15 3K7 C14 C12 C 0 1 Y N N 33.160 25.669 -13.258 3.121 1.360 -0.296 C14 3K7 16 3K7 N18 N3 N 0 1 Y N N 34.204 24.855 -13.051 1.868 1.010 -0.160 N18 3K7 17 3K7 C9 C13 C 0 1 N N N 35.393 21.513 -9.467 -0.436 -3.347 0.796 C9 3K7 18 3K7 CL CL1 CL 0 0 N N N 33.139 26.725 -14.703 3.515 3.017 -0.631 CL 3K7 19 3K7 N12 N4 N 0 1 N N N 31.141 24.862 -10.355 4.852 -1.856 0.169 N12 3K7 20 3K7 C11 C14 C 0 1 N N N 40.976 23.215 -12.251 -4.063 -2.129 -1.766 C11 3K7 21 3K7 C15 C15 C 0 1 N N N 39.791 23.410 -15.915 -4.892 2.718 0.924 C15 3K7 22 3K7 H1 H1 H 0 1 N N N 37.721 22.636 -10.763 -1.914 -1.843 -0.922 H1 3K7 23 3K7 H2 H2 H 0 1 N N N 35.308 23.221 -14.224 -0.423 1.379 1.484 H2 3K7 24 3K7 H3 H3 H 0 1 N N N 37.268 22.943 -15.667 -2.645 2.432 1.444 H3 3K7 25 3K7 H4 H4 H 0 1 N N N 31.269 26.339 -12.505 5.176 0.719 -0.319 H4 3K7 26 3K7 H5 H5 H 0 1 N N N 34.774 21.273 -8.590 -0.750 -3.789 -0.149 H5 3K7 27 3K7 H6 H6 H 0 1 N N N 35.544 20.605 -10.068 0.005 -4.117 1.429 H6 3K7 28 3K7 H7 H7 H 0 1 N N N 36.368 21.899 -9.134 -1.300 -2.914 1.300 H7 3K7 29 3K7 H8 H8 H 0 1 N N N 31.332 24.209 -9.622 4.629 -2.782 0.352 H8 3K7 30 3K7 H9 H9 H 0 1 N N N 31.044 25.779 -9.968 5.779 -1.593 0.058 H9 3K7 31 3K7 H10 H10 H 0 1 N N N 41.877 22.852 -11.735 -3.280 -1.970 -2.508 H10 3K7 32 3K7 H11 H11 H 0 1 N N N 41.194 23.347 -13.321 -3.728 -2.867 -1.037 H11 3K7 33 3K7 H12 H12 H 0 1 N N N 40.669 24.178 -11.818 -4.964 -2.490 -2.261 H12 3K7 34 3K7 H13 H13 H 0 1 N N N 40.673 23.164 -16.524 -4.659 2.564 1.978 H13 3K7 35 3K7 H14 H14 H 0 1 N N N 38.893 23.403 -16.550 -4.207 3.455 0.505 H14 3K7 36 3K7 H15 H15 H 0 1 N N N 39.919 24.408 -15.471 -5.917 3.078 0.828 H15 3K7 37 # 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 3K7 C15 O1 SING N N 1 3K7 O1 C5 SING N N 2 3K7 CL C14 SING N N 3 3K7 C4 C5 DOUB Y N 4 3K7 C4 C3 SING Y N 5 3K7 C5 C6 SING Y N 6 3K7 C3 C2 DOUB Y N 7 3K7 C14 N18 DOUB Y N 8 3K7 C14 C13 SING Y N 9 3K7 N18 N11 SING Y N 10 3K7 C6 O2 SING N N 11 3K7 C6 C1 DOUB Y N 12 3K7 C2 C1 SING Y N 13 3K7 C2 C7 SING N N 14 3K7 C13 C12 DOUB Y N 15 3K7 C11 O2 SING N N 16 3K7 N11 C7 SING Y N 17 3K7 N11 C10 SING Y N 18 3K7 C7 C8 DOUB Y N 19 3K7 C12 C10 SING Y N 20 3K7 C12 N12 SING N N 21 3K7 C10 N9 DOUB Y N 22 3K7 C8 N9 SING Y N 23 3K7 C8 C9 SING N N 24 3K7 C1 H1 SING N N 25 3K7 C3 H2 SING N N 26 3K7 C4 H3 SING N N 27 3K7 C13 H4 SING N N 28 3K7 C9 H5 SING N N 29 3K7 C9 H6 SING N N 30 3K7 C9 H7 SING N N 31 3K7 N12 H8 SING N N 32 3K7 N12 H9 SING N N 33 3K7 C11 H10 SING N N 34 3K7 C11 H11 SING N N 35 3K7 C11 H12 SING N N 36 3K7 C15 H13 SING N N 37 3K7 C15 H14 SING N N 38 3K7 C15 H15 SING N N 39 # 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 3K7 SMILES ACDLabs 12.01 "Clc1nn2c(c(nc2c(c1)N)C)c3ccc(OC)c(OC)c3" 3K7 InChI InChI 1.03 "InChI=1S/C15H15ClN4O2/c1-8-14(9-4-5-11(21-2)12(6-9)22-3)20-15(18-8)10(17)7-13(16)19-20/h4-7H,17H2,1-3H3" 3K7 InChIKey InChI 1.03 QKMGMIGTYUUELE-UHFFFAOYSA-N 3K7 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1OC)c2n3nc(Cl)cc(N)c3nc2C" 3K7 SMILES CACTVS 3.385 "COc1ccc(cc1OC)c2n3nc(Cl)cc(N)c3nc2C" 3K7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(n2c(n1)c(cc(n2)Cl)N)c3ccc(c(c3)OC)OC" 3K7 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(n2c(n1)c(cc(n2)Cl)N)c3ccc(c(c3)OC)OC" # 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 3K7 "SYSTEMATIC NAME" ACDLabs 12.01 "6-chloro-3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine" 3K7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-chloranyl-3-(3,4-dimethoxyphenyl)-2-methyl-imidazo[1,2-b]pyridazin-8-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 3K7 "Create component" 2014-09-01 EBI 3K7 "Modify descriptor" 2014-09-05 RCSB 3K7 "Initial release" 2015-05-20 RCSB #