data_5SM # _chem_comp.id 5SM _chem_comp.name "5-[3-[bis(fluoranyl)methyl]-4-fluoranyl-phenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 F3 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-23 _chem_comp.pdbx_modified_date 2016-02-26 _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 318.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5SM _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 5EWM _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 5SM N3 N1 N 0 1 Y N N 78.772 6.906 -32.816 1.410 -2.059 -0.014 N3 5SM 1 5SM C4 C1 C 0 1 Y N N 80.276 10.865 -34.213 4.678 1.595 0.878 C4 5SM 2 5SM N2 N2 N 0 1 Y N N 81.257 10.205 -33.499 4.473 0.688 -0.126 N2 5SM 3 5SM C7 C2 C 0 1 Y N N 81.473 6.536 -32.922 0.989 0.528 -0.674 C7 5SM 4 5SM C6 C3 C 0 1 Y N N 80.881 7.734 -33.280 2.243 -0.057 -0.724 C6 5SM 5 5SM C9 C4 C 0 1 Y N N 79.306 5.724 -32.489 0.177 -1.599 0.068 C9 5SM 6 5SM C13 C5 C 0 1 Y N N 82.410 1.788 -31.311 -4.030 1.311 -0.043 C13 5SM 7 5SM C8 C6 C 0 1 Y N N 80.676 5.468 -32.536 -0.087 -0.268 -0.263 C8 5SM 8 5SM C16 C7 C 0 1 N N N 80.349 0.479 -32.009 -4.942 -0.894 0.717 C16 5SM 9 5SM C1 C8 C 0 1 N N N 82.703 10.722 -31.508 5.558 -1.486 -0.877 C1 5SM 10 5SM C2 C9 C 0 1 Y N N 81.625 11.041 -32.468 5.405 -0.279 0.013 C2 5SM 11 5SM N1 N3 N 0 1 Y N N 80.926 12.163 -32.486 6.152 0.004 1.044 N1 5SM 12 5SM C3 C10 C 0 1 Y N N 80.087 12.049 -33.585 5.728 1.151 1.596 C3 5SM 13 5SM C5 C11 C 0 1 N N N 81.742 8.854 -33.815 3.436 0.754 -1.158 C5 5SM 14 5SM N4 N4 N 0 1 Y N N 79.568 7.908 -33.222 2.392 -1.325 -0.391 N4 5SM 15 5SM C10 C12 C 0 1 Y N N 81.271 4.191 -32.061 -1.462 0.284 -0.182 C10 5SM 16 5SM C11 C13 C 0 1 Y N N 82.576 4.136 -31.571 -1.701 1.616 -0.518 C11 5SM 17 5SM C12 C14 C 0 1 Y N N 83.139 2.940 -31.165 -2.981 2.125 -0.442 C12 5SM 18 5SM C14 C15 C 0 1 Y N N 81.131 1.759 -31.843 -3.797 -0.014 0.286 C14 5SM 19 5SM C15 C16 C 0 1 Y N N 80.573 2.989 -32.198 -2.519 -0.530 0.218 C15 5SM 20 5SM F1 F1 F 0 1 N N N 79.739 0.247 -30.822 -6.121 -0.463 0.099 F1 5SM 21 5SM F2 F2 F 0 1 N N N 79.323 0.631 -32.887 -4.678 -2.217 0.348 F2 5SM 22 5SM F3 F3 F 0 1 N N N 82.953 0.626 -30.876 -5.282 1.814 0.030 F3 5SM 23 5SM H1 H1 H 0 1 N N N 79.763 10.508 -35.094 4.110 2.496 1.058 H1 5SM 24 5SM H2 H2 H 0 1 N N N 82.548 6.433 -32.943 0.846 1.564 -0.942 H2 5SM 25 5SM H3 H3 H 0 1 N N N 78.645 4.930 -32.174 -0.624 -2.248 0.390 H3 5SM 26 5SM H4 H4 H 0 1 N N N 81.026 -0.339 -32.297 -5.057 -0.835 1.800 H4 5SM 27 5SM H5 H5 H 0 1 N N N 82.834 11.562 -30.811 6.233 -1.248 -1.699 H5 5SM 28 5SM H6 H6 H 0 1 N N N 82.436 9.816 -30.944 5.967 -2.314 -0.299 H6 5SM 29 5SM H7 H7 H 0 1 N N N 83.642 10.550 -32.055 4.584 -1.768 -1.277 H7 5SM 30 5SM H8 H8 H 0 1 N N N 79.379 12.803 -33.897 6.154 1.634 2.463 H8 5SM 31 5SM H9 H9 H 0 1 N N N 81.792 8.755 -34.909 3.136 1.791 -1.306 H9 5SM 32 5SM H10 H10 H 0 1 N N N 82.751 8.744 -33.390 3.827 0.352 -2.093 H10 5SM 33 5SM H11 H11 H 0 1 N N N 83.157 5.044 -31.508 -0.886 2.248 -0.836 H11 5SM 34 5SM H12 H12 H 0 1 N N N 84.132 2.914 -30.742 -3.166 3.159 -0.693 H12 5SM 35 5SM H13 H13 H 0 1 N N N 79.568 3.012 -32.592 -2.338 -1.563 0.478 H13 5SM 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 5SM C4 C3 DOUB Y N 1 5SM C4 N2 SING Y N 2 5SM C5 N2 SING N N 3 5SM C5 C6 SING N N 4 5SM C3 N1 SING Y N 5 5SM N2 C2 SING Y N 6 5SM C6 N4 DOUB Y N 7 5SM C6 C7 SING Y N 8 5SM N4 N3 SING Y N 9 5SM C7 C8 DOUB Y N 10 5SM F2 C16 SING N N 11 5SM N3 C9 DOUB Y N 12 5SM C8 C9 SING Y N 13 5SM C8 C10 SING N N 14 5SM N1 C2 DOUB Y N 15 5SM C2 C1 SING N N 16 5SM C15 C10 DOUB Y N 17 5SM C15 C14 SING Y N 18 5SM C10 C11 SING Y N 19 5SM C16 C14 SING N N 20 5SM C16 F1 SING N N 21 5SM C14 C13 DOUB Y N 22 5SM C11 C12 DOUB Y N 23 5SM C13 C12 SING Y N 24 5SM C13 F3 SING N N 25 5SM C4 H1 SING N N 26 5SM C7 H2 SING N N 27 5SM C9 H3 SING N N 28 5SM C16 H4 SING N N 29 5SM C1 H5 SING N N 30 5SM C1 H6 SING N N 31 5SM C1 H7 SING N N 32 5SM C3 H8 SING N N 33 5SM C5 H9 SING N N 34 5SM C5 H10 SING N N 35 5SM C11 H11 SING N N 36 5SM C12 H12 SING N N 37 5SM C15 H13 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 5SM InChI InChI 1.03 "InChI=1S/C16H13F3N4/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19/h2-8,16H,9H2,1H3" 5SM InChIKey InChI 1.03 BOVUHBFXPNLTKF-UHFFFAOYSA-N 5SM SMILES_CANONICAL CACTVS 3.385 "Cc1nccn1Cc2cc(cnn2)c3ccc(F)c(c3)C(F)F" 5SM SMILES CACTVS 3.385 "Cc1nccn1Cc2cc(cnn2)c3ccc(F)c(c3)C(F)F" 5SM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1nccn1Cc2cc(cnn2)c3ccc(c(c3)C(F)F)F" 5SM SMILES "OpenEye OEToolkits" 2.0.4 "Cc1nccn1Cc2cc(cnn2)c3ccc(c(c3)C(F)F)F" # 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 5SM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-[3-[bis(fluoranyl)methyl]-4-fluoranyl-phenyl]-3-[(2-methylimidazol-1-yl)methyl]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 5SM "Create component" 2015-11-23 RCSB 5SM "Initial release" 2016-03-02 RCSB #