data_41I # _chem_comp.id 41I _chem_comp.name "4-(4-chlorophenoxy)-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 Cl N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-29 _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 341.748 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 41I _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 4D0R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 41I CL CL CL 0 0 N N N 63.854 46.125 11.751 5.890 -0.783 -1.704 CL 41I 1 41I C14 C14 C 0 1 Y N N 62.444 46.689 10.894 4.542 -0.540 -0.637 C14 41I 2 41I C13 C13 C 0 1 Y N N 61.342 45.863 10.785 3.252 -0.732 -1.099 C13 41I 3 41I C12 C12 C 0 1 Y N N 60.207 46.330 10.143 2.178 -0.539 -0.251 C12 41I 4 41I C15 C15 C 0 1 Y N N 62.449 47.957 10.353 4.760 -0.159 0.675 C15 41I 5 41I C16 C16 C 0 1 Y N N 61.321 48.419 9.700 3.688 0.035 1.526 C16 41I 6 41I C11 C11 C 0 1 Y N N 60.194 47.614 9.615 2.394 -0.152 1.064 C11 41I 7 41I O2 O2 O 0 1 N N N 59.049 48.082 8.927 1.339 0.039 1.899 O2 41I 8 41I C8 C8 C 0 1 N N N 58.224 49.032 9.508 0.092 -0.047 1.378 C8 41I 9 41I C7 C7 C 0 1 N N N 58.240 49.302 10.848 -0.752 -1.095 1.701 C7 41I 10 41I C6 C6 C 0 1 N N N 57.369 50.284 11.435 -2.029 -1.110 1.117 C6 41I 11 41I O O O 0 1 N N N 57.332 50.590 12.623 -2.805 -2.016 1.375 O 41I 12 41I C9 C9 C 0 1 N N N 57.252 49.710 8.635 -0.418 0.972 0.454 C9 41I 13 41I C10 C10 C 0 1 N N N 57.162 49.434 7.183 0.427 2.121 0.070 C10 41I 14 41I N2 N2 N 0 1 N N N 57.138 48.156 6.825 -0.048 3.053 -0.780 N2 41I 15 41I O1 O1 O 0 1 N N N 57.110 50.365 6.365 1.552 2.226 0.520 O1 41I 16 41I N1 N1 N 0 1 N N N 56.424 50.611 9.148 -1.635 0.852 -0.030 N1 41I 17 41I N N N 0 1 N N N 56.500 50.902 10.512 -2.401 -0.130 0.277 N 41I 18 41I C3 C3 C 0 1 Y N N 55.511 51.838 10.953 -3.681 -0.179 -0.284 C3 41I 19 41I C2 C2 C 0 1 Y N N 54.193 51.417 11.156 -4.500 0.943 -0.252 C2 41I 20 41I C1 C1 C 0 1 Y N N 53.250 52.314 11.638 -5.763 0.890 -0.808 C1 41I 21 41I C4 C4 C 0 1 Y N N 55.877 53.148 11.271 -4.135 -1.349 -0.880 C4 41I 22 41I C5 C5 C 0 1 Y N N 54.918 54.032 11.748 -5.400 -1.395 -1.433 C5 41I 23 41I C C C 0 1 Y N N 53.609 53.616 11.930 -6.214 -0.278 -1.395 C 41I 24 41I H13 H13 H 0 1 N N N 61.365 44.864 11.196 3.084 -1.033 -2.122 H13 41I 25 41I H15 H15 H 0 1 N N N 63.325 48.583 10.438 5.767 -0.013 1.035 H15 41I 26 41I H12 H12 H 0 1 N N N 59.336 45.698 10.054 1.171 -0.690 -0.612 H12 41I 27 41I H16 H16 H 0 1 N N N 61.317 49.404 9.257 3.859 0.332 2.550 H16 41I 28 41I H7 H7 H 0 1 N N N 58.926 48.762 11.484 -0.438 -1.876 2.378 H7 41I 29 41I H21N H21N H 0 0 N N N 57.076 47.909 5.858 -0.945 2.970 -1.139 H21N 41I 30 41I H22N H22N H 0 0 N N N 57.182 47.441 7.522 0.507 3.808 -1.032 H22N 41I 31 41I H2 H2 H 0 1 N N N 53.910 50.398 10.939 -4.148 1.855 0.207 H2 41I 32 41I H4 H4 H 0 1 N N N 56.900 53.472 11.147 -3.500 -2.222 -0.911 H4 41I 33 41I H1 H1 H 0 1 N N N 52.230 51.992 11.786 -6.400 1.762 -0.783 H1 41I 34 41I H H H 0 1 N N N 52.869 54.310 12.300 -7.202 -0.316 -1.829 H 41I 35 41I H5 H5 H 0 1 N N N 55.194 55.050 11.979 -5.753 -2.304 -1.897 H5 41I 36 # 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 41I CL C14 SING N N 1 41I C14 C13 SING Y N 2 41I C14 C15 DOUB Y N 3 41I C13 C12 DOUB Y N 4 41I C12 C11 SING Y N 5 41I C15 C16 SING Y N 6 41I C16 C11 DOUB Y N 7 41I C11 O2 SING N N 8 41I O2 C8 SING N N 9 41I C8 C7 DOUB N N 10 41I C8 C9 SING N N 11 41I C7 C6 SING N N 12 41I C6 O DOUB N N 13 41I C6 N SING N N 14 41I C9 C10 SING N N 15 41I C9 N1 DOUB N N 16 41I C10 N2 SING N N 17 41I C10 O1 DOUB N N 18 41I N1 N SING N N 19 41I N C3 SING N N 20 41I C3 C2 SING Y N 21 41I C3 C4 DOUB Y N 22 41I C2 C1 DOUB Y N 23 41I C1 C SING Y N 24 41I C4 C5 SING Y N 25 41I C5 C DOUB Y N 26 41I C13 H13 SING N N 27 41I C15 H15 SING N N 28 41I C12 H12 SING N N 29 41I C16 H16 SING N N 30 41I C7 H7 SING N N 31 41I N2 H21N SING N N 32 41I N2 H22N SING N N 33 41I C2 H2 SING N N 34 41I C4 H4 SING N N 35 41I C1 H1 SING N N 36 41I C H SING N N 37 41I C5 H5 SING N N 38 # 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 41I SMILES ACDLabs 12.01 "Clc3ccc(OC1=CC(=O)N(N=C1C(=O)N)c2ccccc2)cc3" 41I InChI InChI 1.03 "InChI=1S/C17H12ClN3O3/c18-11-6-8-13(9-7-11)24-14-10-15(22)21(20-16(14)17(19)23)12-4-2-1-3-5-12/h1-10H,(H2,19,23)" 41I InChIKey InChI 1.03 JNJFDMSSDRBEMQ-UHFFFAOYSA-N 41I SMILES_CANONICAL CACTVS 3.385 "NC(=O)C1=NN(C(=O)C=C1Oc2ccc(Cl)cc2)c3ccccc3" 41I SMILES CACTVS 3.385 "NC(=O)C1=NN(C(=O)C=C1Oc2ccc(Cl)cc2)c3ccccc3" 41I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)N2C(=O)C=C(C(=N2)C(=O)N)Oc3ccc(cc3)Cl" 41I SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)N2C(=O)C=C(C(=N2)C(=O)N)Oc3ccc(cc3)Cl" # 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 41I "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4-chlorophenoxy)-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxamide" 41I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(4-chloranylphenoxy)-6-oxidanylidene-1-phenyl-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 41I "Create component" 2014-04-29 EBI 41I "Initial release" 2015-05-20 RCSB #