data_CWG # _chem_comp.id CWG _chem_comp.name "3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-05 _chem_comp.pdbx_modified_date 2017-12-22 _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 248.708 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CWG _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 6B7D _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 CWG C1 C1 C 0 1 Y N N -100.009 38.575 192.073 -0.605 0.175 0.018 C1 CWG 1 CWG C2 C2 C 0 1 Y N N -99.853 37.280 191.366 0.878 0.171 0.016 C2 CWG 2 CWG C3 C3 C 0 1 Y N N -99.157 38.804 193.152 -1.311 -1.024 -0.131 C3 CWG 3 CWG C11 C4 C 0 1 Y N N -98.674 35.887 189.748 2.955 -0.891 0.584 C11 CWG 4 CWG C12 C5 C 0 1 Y N N -100.177 40.926 193.471 -3.297 0.279 0.034 C12 CWG 5 CWG C13 C6 C 0 1 N N N -98.291 40.270 195.068 -3.522 -2.217 -0.277 C13 CWG 6 CWG C14 C7 C 0 1 Y N N -99.494 34.809 190.096 3.647 0.168 0.022 C14 CWG 7 CWG C17 C8 C 0 1 N N N -101.066 42.071 195.366 -5.200 1.690 0.213 C17 CWG 8 CWG C10 C9 C 0 1 Y N N -100.472 34.974 191.075 2.959 1.226 -0.548 C10 CWG 9 CWG C5 C10 C 0 1 Y N N -100.656 36.196 191.722 1.580 1.234 -0.549 C5 CWG 10 CWG C6 C11 C 0 1 Y N N -98.857 37.118 190.387 1.575 -0.894 0.584 C6 CWG 11 CWG C7 C12 C 0 1 Y N N -99.226 39.987 193.874 -2.693 -0.967 -0.122 C7 CWG 12 CWG C8 C13 C 0 1 N N N -98.159 37.706 193.501 -0.587 -2.335 -0.296 C8 CWG 13 CWG N4 N1 N 0 1 Y N N -100.916 39.505 191.721 -1.267 1.314 0.167 N4 CWG 14 CWG N9 N2 N 0 1 Y N N -100.989 40.660 192.418 -2.549 1.362 0.180 N9 CWG 15 CWG O15 O1 O 0 1 N N N -100.283 42.127 194.169 -4.650 0.381 0.049 O15 CWG 16 CWG CL1 CL1 CL 0 0 N N N -99.316 33.244 189.328 5.383 0.167 0.026 CL16 CWG 17 CWG H1 H1 H 0 1 N N N -97.909 35.771 188.995 3.496 -1.714 1.027 H1 CWG 18 CWG H2 H2 H 0 1 N N N -97.377 40.766 194.709 -3.720 -2.646 0.705 H2 CWG 19 CWG H3 H3 H 0 1 N N N -98.804 40.924 195.789 -4.465 -1.969 -0.763 H3 CWG 20 CWG H4 H4 H 0 1 N N N -98.025 39.322 195.558 -2.978 -2.940 -0.886 H4 CWG 21 CWG H5 H5 H 0 1 N N N -101.086 43.064 195.838 -4.865 2.109 1.161 H5 CWG 22 CWG H6 H6 H 0 1 N N N -102.092 41.762 195.119 -4.867 2.329 -0.605 H6 CWG 23 CWG H7 H7 H 0 1 N N N -100.621 41.344 196.061 -6.288 1.630 0.206 H7 CWG 24 CWG H8 H8 H 0 1 N N N -101.102 34.137 191.339 3.504 2.050 -0.986 H8 CWG 25 CWG H9 H9 H 0 1 N N N -101.410 36.302 192.488 1.044 2.064 -0.987 H9 CWG 26 CWG H10 H10 H 0 1 N N N -98.225 37.954 190.125 1.036 -1.721 1.023 H10 CWG 27 CWG H11 H11 H 0 1 N N N -97.223 37.870 192.946 -0.411 -2.779 0.684 H11 CWG 28 CWG H12 H12 H 0 1 N N N -97.953 37.728 194.581 -1.194 -3.012 -0.897 H12 CWG 29 CWG H13 H13 H 0 1 N N N -98.580 36.727 193.227 0.367 -2.164 -0.793 H13 CWG 30 # 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 CWG CL1 C14 SING N N 1 CWG C11 C14 DOUB Y N 2 CWG C11 C6 SING Y N 3 CWG C14 C10 SING Y N 4 CWG C6 C2 DOUB Y N 5 CWG C10 C5 DOUB Y N 6 CWG C2 C5 SING Y N 7 CWG C2 C1 SING N N 8 CWG N4 C1 DOUB Y N 9 CWG N4 N9 SING Y N 10 CWG C1 C3 SING Y N 11 CWG N9 C12 DOUB Y N 12 CWG C3 C8 SING N N 13 CWG C3 C7 DOUB Y N 14 CWG C12 C7 SING Y N 15 CWG C12 O15 SING N N 16 CWG C7 C13 SING N N 17 CWG O15 C17 SING N N 18 CWG C11 H1 SING N N 19 CWG C13 H2 SING N N 20 CWG C13 H3 SING N N 21 CWG C13 H4 SING N N 22 CWG C17 H5 SING N N 23 CWG C17 H6 SING N N 24 CWG C17 H7 SING N N 25 CWG C10 H8 SING N N 26 CWG C5 H9 SING N N 27 CWG C6 H10 SING N N 28 CWG C8 H11 SING N N 29 CWG C8 H12 SING N N 30 CWG C8 H13 SING N N 31 # 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 CWG SMILES ACDLabs 12.01 "c1(c(C)c(c(OC)nn1)C)c2ccc(cc2)Cl" CWG InChI InChI 1.03 "InChI=1S/C13H13ClN2O/c1-8-9(2)13(17-3)16-15-12(8)10-4-6-11(14)7-5-10/h4-7H,1-3H3" CWG InChIKey InChI 1.03 PROOZMFBOUKEMX-UHFFFAOYSA-N CWG SMILES_CANONICAL CACTVS 3.385 "COc1nnc(c(C)c1C)c2ccc(Cl)cc2" CWG SMILES CACTVS 3.385 "COc1nnc(c(C)c1C)c2ccc(Cl)cc2" CWG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(nnc1c2ccc(cc2)Cl)OC)C" CWG SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(nnc1c2ccc(cc2)Cl)OC)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 CWG "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine" CWG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(4-chlorophenyl)-6-methoxy-4,5-dimethyl-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 CWG "Create component" 2017-10-05 RCSB CWG "Initial release" 2017-12-27 RCSB #