data_L0P # _chem_comp.id L0P _chem_comp.name "N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-30 _chem_comp.pdbx_modified_date 2019-05-17 _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 428.506 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L0P _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 6NSP _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 L0P C1 C1 C 0 1 N N N 6.048 14.807 26.555 5.761 -2.103 -1.793 C1 L0P 1 L0P C2 C2 C 0 1 Y N N 6.953 13.620 26.332 4.494 -2.358 -1.019 C2 L0P 2 L0P C3 C3 C 0 1 Y N N 6.593 12.382 26.785 4.061 -3.629 -0.811 C3 L0P 3 L0P C4 C4 C 0 1 Y N N 7.427 11.263 26.566 2.877 -3.854 -0.087 C4 L0P 4 L0P C5 C5 C 0 1 Y N N 8.585 11.417 25.892 2.169 -2.815 0.401 C5 L0P 5 L0P C7 C6 C 0 1 Y N N 8.164 13.758 25.614 3.749 -1.279 -0.498 C7 L0P 6 L0P C11 C7 C 0 1 Y N N 11.557 14.877 22.630 3.910 2.917 0.451 C11 L0P 7 L0P C12 C8 C 0 1 Y N N 12.324 15.769 21.900 3.762 4.280 0.609 C12 L0P 8 L0P C15 C9 C 0 1 Y N N 10.734 16.696 23.997 1.515 2.686 0.289 C15 L0P 9 L0P C16 C10 C 0 1 Y N N 10.060 13.064 24.702 2.078 -0.321 0.586 C16 L0P 10 L0P C18 C11 C 0 1 N N N 12.292 12.022 24.750 -0.289 -0.403 0.774 C18 L0P 11 L0P C23 C12 C 0 1 Y N N 14.636 12.667 22.363 -2.443 1.497 -0.605 C23 L0P 12 L0P C24 C13 C 0 1 Y N N 15.335 13.263 21.309 -2.950 2.435 -1.484 C24 L0P 13 L0P C27 C14 C 0 1 Y N N 16.578 11.325 22.919 -4.558 0.360 -0.620 C27 L0P 14 L0P C30 C15 C 0 1 N N N 15.161 10.570 25.349 -3.166 -1.724 0.913 C30 L0P 15 L0P N6 N1 N 0 1 Y N N 8.956 12.653 25.409 2.591 -1.530 0.200 N6 L0P 16 L0P N8 N2 N 0 1 Y N N 8.755 14.792 25.048 3.937 0.031 -0.545 N8 L0P 17 L0P C9 C16 C 0 1 Y N N 9.912 14.413 24.473 2.938 0.647 0.109 C9 L0P 18 L0P C10 C17 C 0 1 Y N N 10.781 15.329 23.707 2.785 2.110 0.287 C10 L0P 19 L0P C13 C18 C 0 1 Y N N 12.299 17.120 22.230 2.500 4.846 0.606 C13 L0P 20 L0P C14 C19 C 0 1 Y N N 11.505 17.579 23.270 1.379 4.051 0.444 C14 L0P 21 L0P N17 N3 N 0 1 N N N 11.044 12.179 24.272 0.909 -0.109 1.318 N17 L0P 22 L0P O19 O1 O 0 1 N N N 12.755 12.687 25.649 -0.347 -0.935 -0.314 O19 L0P 23 L0P C20 C20 C 0 1 N N N 13.095 10.919 24.096 -1.556 -0.071 1.519 C20 L0P 24 L0P N21 N4 N 0 1 N N N 14.557 11.062 24.244 -2.714 -0.487 0.724 N21 L0P 25 L0P C22 C21 C 0 1 Y N N 15.239 11.683 23.182 -3.241 0.448 -0.164 C22 L0P 26 L0P C25 C22 C 0 1 Y N N 16.653 12.903 21.063 -4.253 2.340 -1.934 C25 L0P 27 L0P C26 C23 C 0 1 Y N N 17.269 11.936 21.865 -5.058 1.301 -1.505 C26 L0P 28 L0P S28 S1 S 0 1 N N N 17.325 10.094 23.956 -5.576 -0.972 -0.070 S28 L0P 29 L0P C29 C24 C 0 1 N N N 16.648 10.638 25.548 -4.354 -2.292 0.188 C29 L0P 30 L0P O31 O2 O 0 1 N N N 14.537 10.044 26.245 -2.590 -2.431 1.713 O31 L0P 31 L0P H1 H1 H 0 1 N N N 5.341 14.892 25.717 6.193 -3.053 -2.107 H1 L0P 32 L0P H2 H2 H 0 1 N N N 5.489 14.671 27.493 5.535 -1.499 -2.672 H2 L0P 33 L0P H3 H3 H 0 1 N N N 6.654 15.723 26.619 6.473 -1.571 -1.161 H3 L0P 34 L0P H4 H4 H 0 1 N N N 5.661 12.258 27.316 4.624 -4.464 -1.201 H4 L0P 35 L0P H5 H5 H 0 1 N N N 7.139 10.290 26.936 2.532 -4.864 0.079 H5 L0P 36 L0P H6 H6 H 0 1 N N N 9.227 10.564 25.729 1.261 -3.000 0.956 H6 L0P 37 L0P H7 H7 H 0 1 N N N 11.556 13.829 22.369 4.896 2.477 0.449 H7 L0P 38 L0P H8 H8 H 0 1 N N N 12.936 15.419 21.082 4.633 4.905 0.737 H8 L0P 39 L0P H9 H9 H 0 1 N N N 10.095 17.060 24.788 0.639 2.066 0.163 H9 L0P 40 L0P H10 H10 H 0 1 N N N 13.616 12.963 22.556 -1.422 1.577 -0.262 H10 L0P 41 L0P H11 H11 H 0 1 N N N 14.851 14.002 20.688 -2.323 3.247 -1.822 H11 L0P 42 L0P H12 H12 H 0 1 N N N 12.904 17.818 21.671 2.388 5.913 0.731 H12 L0P 43 L0P H13 H13 H 0 1 N N N 11.490 18.632 23.512 0.396 4.498 0.442 H13 L0P 44 L0P H14 H14 H 0 1 N N N 10.791 11.583 23.510 0.958 0.250 2.217 H14 L0P 45 L0P H15 H15 H 0 1 N N N 12.857 10.910 23.022 -1.564 -0.596 2.474 H15 L0P 46 L0P H16 H16 H 0 1 N N N 12.795 9.961 24.546 -1.603 1.004 1.695 H16 L0P 47 L0P H17 H17 H 0 1 N N N 17.200 13.367 20.256 -4.643 3.077 -2.621 H17 L0P 48 L0P H18 H18 H 0 1 N N N 18.293 11.656 21.668 -6.077 1.225 -1.855 H18 L0P 49 L0P H19 H19 H 0 1 N N N 16.966 9.966 26.359 -4.037 -2.689 -0.777 H19 L0P 50 L0P H20 H20 H 0 1 N N N 16.966 11.666 25.778 -4.799 -3.090 0.783 H20 L0P 51 # # 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 L0P C25 C24 DOUB Y N 1 L0P C25 C26 SING Y N 2 L0P C24 C23 SING Y N 3 L0P C26 C27 DOUB Y N 4 L0P C12 C13 DOUB Y N 5 L0P C12 C11 SING Y N 6 L0P C13 C14 SING Y N 7 L0P C23 C22 DOUB Y N 8 L0P C11 C10 DOUB Y N 9 L0P C27 C22 SING Y N 10 L0P C27 S28 SING N N 11 L0P C22 N21 SING N N 12 L0P C14 C15 DOUB Y N 13 L0P C10 C15 SING Y N 14 L0P C10 C9 SING N N 15 L0P S28 C29 SING N N 16 L0P C20 N21 SING N N 17 L0P C20 C18 SING N N 18 L0P N21 C30 SING N N 19 L0P N17 C16 SING N N 20 L0P N17 C18 SING N N 21 L0P C9 C16 DOUB Y N 22 L0P C9 N8 SING Y N 23 L0P C16 N6 SING Y N 24 L0P C18 O19 DOUB N N 25 L0P N8 C7 DOUB Y N 26 L0P C30 C29 SING N N 27 L0P C30 O31 DOUB N N 28 L0P N6 C7 SING Y N 29 L0P N6 C5 SING Y N 30 L0P C7 C2 SING Y N 31 L0P C5 C4 DOUB Y N 32 L0P C2 C1 SING N N 33 L0P C2 C3 DOUB Y N 34 L0P C4 C3 SING Y N 35 L0P C1 H1 SING N N 36 L0P C1 H2 SING N N 37 L0P C1 H3 SING N N 38 L0P C3 H4 SING N N 39 L0P C4 H5 SING N N 40 L0P C5 H6 SING N N 41 L0P C11 H7 SING N N 42 L0P C12 H8 SING N N 43 L0P C15 H9 SING N N 44 L0P C23 H10 SING N N 45 L0P C24 H11 SING N N 46 L0P C13 H12 SING N N 47 L0P C14 H13 SING N N 48 L0P N17 H14 SING N N 49 L0P C20 H15 SING N N 50 L0P C20 H16 SING N N 51 L0P C25 H17 SING N N 52 L0P C26 H18 SING N N 53 L0P C29 H19 SING N N 54 L0P C29 H20 SING N N 55 # # 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 L0P SMILES ACDLabs 12.01 "Cc1cccn2c1nc(c2NC(=O)CN4C(CSc3c4cccc3)=O)c5ccccc5" L0P InChI InChI 1.03 "InChI=1S/C24H20N4O2S/c1-16-8-7-13-27-23(16)26-22(17-9-3-2-4-10-17)24(27)25-20(29)14-28-18-11-5-6-12-19(18)31-15-21(28)30/h2-13H,14-15H2,1H3,(H,25,29)" L0P InChIKey InChI 1.03 MSTWIUSEUCGNEI-UHFFFAOYSA-N L0P SMILES_CANONICAL CACTVS 3.385 "Cc1cccn2c(NC(=O)CN3C(=O)CSc4ccccc34)c(nc12)c5ccccc5" L0P SMILES CACTVS 3.385 "Cc1cccn2c(NC(=O)CN3C(=O)CSc4ccccc34)c(nc12)c5ccccc5" L0P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccn2c1nc(c2NC(=O)CN3c4ccccc4SCC3=O)c5ccccc5" L0P SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cccn2c1nc(c2NC(=O)CN3c4ccccc4SCC3=O)c5ccccc5" # # 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 L0P "SYSTEMATIC NAME" ACDLabs 12.01 "N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide" L0P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(8-methyl-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-2-(3-oxidanylidene-1,4-benzothiazin-4-yl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L0P "Create component" 2019-01-30 RCSB L0P "Initial release" 2019-05-22 RCSB ##