data_20M # _chem_comp.id 20M _chem_comp.name "N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H28 N6 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-13 _chem_comp.pdbx_modified_date 2013-09-20 _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 504.626 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 20M _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 4LVA _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 20M C1 C1 C 0 1 Y N N 15.578 6.819 -0.866 0.266 0.250 -1.365 C1 20M 1 20M C2 C2 C 0 1 Y N N 14.760 5.989 -1.617 -1.003 0.798 -1.377 C2 20M 2 20M C3 C3 C 0 1 Y N N 14.464 4.719 -1.165 -1.609 1.164 -0.190 C3 20M 3 20M C4 C4 C 0 1 Y N N 14.991 4.266 0.027 -0.946 0.982 1.009 C4 20M 4 20M C5 C5 C 0 1 Y N N 15.830 5.085 0.761 0.323 0.433 1.021 C5 20M 5 20M C6 C6 C 0 1 Y N N 16.092 6.375 0.343 0.929 0.068 -0.166 C6 20M 6 20M C7 C7 C 0 1 N N N 17.060 7.310 1.014 2.310 -0.535 -0.153 C7 20M 7 20M N8 N8 N 0 1 N N N 17.104 7.372 2.464 3.310 0.530 -0.262 N8 20M 8 20M C9 C9 C 0 1 N N N 16.146 8.055 3.058 4.645 0.219 -0.271 C9 20M 9 20M N10 N10 N 0 1 N N N 16.233 8.211 4.323 4.985 -1.031 -0.180 N10 20M 10 20M C11 C11 C 0 1 Y N N 15.262 8.735 5.120 6.239 -1.537 -0.122 C11 20M 11 20M C12 C12 C 0 1 Y N N 15.313 8.645 6.533 6.484 -2.908 -0.277 C12 20M 12 20M C13 C13 C 0 1 Y N N 14.232 9.109 7.282 7.784 -3.360 -0.213 C13 20M 13 20M N14 N14 N 0 1 Y N N 13.142 9.571 6.673 8.793 -2.533 -0.005 N14 20M 14 20M C15 C15 C 0 1 Y N N 13.043 9.687 5.379 8.608 -1.231 0.160 C15 20M 15 20M C16 C16 C 0 1 Y N N 14.054 9.244 4.582 7.346 -0.707 0.116 C16 20M 16 20M S17 S17 S 0 1 N N N 13.976 9.460 2.855 7.035 1.015 0.361 S17 20M 17 20M O18 O18 O 0 1 N N N 12.728 8.985 2.350 6.840 1.208 1.756 O18 20M 18 20M O19 O19 O 0 1 N N N 14.268 10.883 2.622 7.998 1.725 -0.405 O19 20M 19 20M N20 N20 N 0 1 N N N 15.174 8.524 2.227 5.552 1.249 -0.381 N20 20M 20 20M S21 S21 S 0 1 N N N 13.495 3.612 -2.124 -3.226 1.864 -0.205 S21 20M 21 20M O22 O22 O 0 1 N N N 12.959 2.541 -1.354 -3.348 2.617 0.994 O22 20M 22 20M O23 O23 O 0 1 N N N 12.867 4.325 -3.155 -3.408 2.425 -1.498 O23 20M 23 20M N24 N24 N 0 1 N N N 14.755 2.905 -3.003 -4.303 0.612 -0.083 N24 20M 24 20M C25 C25 C 0 1 N N N 14.927 3.238 -4.436 -4.815 -0.055 -1.288 C25 20M 25 20M C26 C26 C 0 1 N N N 16.315 2.948 -5.054 -6.346 -0.051 -1.241 C26 20M 26 20M C27 C27 C 0 1 N N N 17.196 1.912 -4.330 -6.813 -0.682 0.073 C27 20M 27 20M C28 C28 C 0 1 N N N 16.385 1.041 -3.381 -6.291 0.144 1.251 C28 20M 28 20M C29 C29 C 0 1 N N N 15.692 1.957 -2.360 -4.759 0.143 1.232 C29 20M 29 20M N30 N30 N 0 1 N N N 17.771 0.996 -5.315 -8.281 -0.710 0.108 N30 20M 30 20M C31 C31 C 0 1 N N N 18.630 -0.036 -4.689 -8.819 -1.563 -0.968 C31 20M 31 20M C32 C32 C 0 1 N N N 18.735 -1.134 -5.776 -9.701 -2.639 -0.300 C32 20M 32 20M C33 C33 C 0 1 N N N 17.383 -1.012 -6.565 -10.071 -1.992 1.061 C33 20M 33 20M C34 C34 C 0 1 N N N 16.710 0.282 -6.047 -8.771 -1.223 1.405 C34 20M 34 20M H1 H1 H 0 1 N N N 15.815 7.811 -1.222 0.738 -0.040 -2.293 H1 20M 35 20M H2 H2 H 0 1 N N N 14.354 6.336 -2.556 -1.521 0.940 -2.314 H2 20M 36 20M H3 H3 H 0 1 N N N 14.749 3.276 0.385 -1.419 1.268 1.937 H3 20M 37 20M H4 H4 H 0 1 N N N 16.284 4.713 1.668 0.841 0.291 1.958 H4 20M 38 20M H5 H5 H 0 1 N N N 18.067 7.026 0.675 2.460 -1.079 0.780 H5 20M 39 20M H6 H6 H 0 1 N N N 16.826 8.324 0.657 2.416 -1.220 -0.994 H6 20M 40 20M H7 H7 H 0 1 N N N 17.826 6.919 2.987 3.027 1.456 -0.329 H7 20M 41 20M H8 H8 H 0 1 N N N 16.178 8.223 7.024 5.670 -3.598 -0.443 H8 20M 42 20M H9 H9 H 0 1 N N N 14.279 9.093 8.361 7.983 -4.414 -0.335 H9 20M 43 20M H10 H10 H 0 1 N N N 12.162 10.133 4.940 9.455 -0.584 0.331 H10 20M 44 20M H11 H11 H 0 1 N N N 15.188 8.303 1.252 5.344 2.067 -0.858 H11 20M 45 20M H12 H12 H 0 1 N N N 14.727 4.313 -4.555 -4.475 0.481 -2.175 H12 20M 46 20M H13 H13 H 0 1 N N N 14.182 2.662 -5.004 -4.451 -1.082 -1.320 H13 20M 47 20M H14 H14 H 0 1 N N N 16.153 2.588 -6.081 -6.709 0.975 -1.301 H14 20M 48 20M H15 H15 H 0 1 N N N 16.871 3.896 -5.082 -6.737 -0.627 -2.080 H15 20M 49 20M H16 H16 H 0 1 N N N 17.990 2.430 -3.773 -6.429 -1.699 0.145 H16 20M 50 20M H17 H17 H 0 1 N N N 15.630 0.477 -3.948 -6.655 1.168 1.167 H17 20M 51 20M H18 H18 H 0 1 N N N 17.052 0.339 -2.859 -6.644 -0.292 2.186 H18 20M 52 20M H19 H19 H 0 1 N N N 15.132 1.333 -1.648 -4.397 -0.871 1.405 H19 20M 53 20M H20 H20 H 0 1 N N N 16.460 2.530 -1.820 -4.380 0.807 2.009 H20 20M 54 20M H22 H22 H 0 1 N N N 18.164 -0.432 -3.775 -9.419 -0.963 -1.652 H22 20M 55 20M H23 H23 H 0 1 N N N 19.622 0.373 -4.447 -8.000 -2.036 -1.510 H23 20M 56 20M H24 H24 H 0 1 N N N 18.833 -2.130 -5.319 -10.596 -2.826 -0.894 H24 20M 57 20M H25 H25 H 0 1 N N N 19.593 -0.948 -6.439 -9.139 -3.561 -0.152 H25 20M 58 20M H26 H26 H 0 1 N N N 16.742 -1.884 -6.365 -10.913 -1.308 0.952 H26 20M 59 20M H27 H27 H 0 1 N N N 17.575 -0.938 -7.646 -10.284 -2.755 1.810 H27 20M 60 20M H28 H28 H 0 1 N N N 16.343 0.890 -6.887 -8.038 -1.897 1.848 H28 20M 61 20M H29 H29 H 0 1 N N N 15.872 0.040 -5.376 -8.987 -0.397 2.083 H29 20M 62 # 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 20M C33 C34 SING N N 1 20M C33 C32 SING N N 2 20M C34 N30 SING N N 3 20M C32 C31 SING N N 4 20M N30 C31 SING N N 5 20M N30 C27 SING N N 6 20M C26 C25 SING N N 7 20M C26 C27 SING N N 8 20M C25 N24 SING N N 9 20M C27 C28 SING N N 10 20M C28 C29 SING N N 11 20M O23 S21 DOUB N N 12 20M N24 C29 SING N N 13 20M N24 S21 SING N N 14 20M S21 O22 DOUB N N 15 20M S21 C3 SING N N 16 20M C2 C3 DOUB Y N 17 20M C2 C1 SING Y N 18 20M C3 C4 SING Y N 19 20M C1 C6 DOUB Y N 20 20M C4 C5 DOUB Y N 21 20M C6 C5 SING Y N 22 20M C6 C7 SING N N 23 20M C7 N8 SING N N 24 20M N20 S17 SING N N 25 20M N20 C9 SING N N 26 20M O18 S17 DOUB N N 27 20M N8 C9 SING N N 28 20M O19 S17 DOUB N N 29 20M S17 C16 SING N N 30 20M C9 N10 DOUB N N 31 20M N10 C11 SING N N 32 20M C16 C11 DOUB Y N 33 20M C16 C15 SING Y N 34 20M C11 C12 SING Y N 35 20M C15 N14 DOUB Y N 36 20M C12 C13 DOUB Y N 37 20M N14 C13 SING Y N 38 20M C1 H1 SING N N 39 20M C2 H2 SING N N 40 20M C4 H3 SING N N 41 20M C5 H4 SING N N 42 20M C7 H5 SING N N 43 20M C7 H6 SING N N 44 20M N8 H7 SING N N 45 20M C12 H8 SING N N 46 20M C13 H9 SING N N 47 20M C15 H10 SING N N 48 20M N20 H11 SING N N 49 20M C25 H12 SING N N 50 20M C25 H13 SING N N 51 20M C26 H14 SING N N 52 20M C26 H15 SING N N 53 20M C27 H16 SING N N 54 20M C28 H17 SING N N 55 20M C28 H18 SING N N 56 20M C29 H19 SING N N 57 20M C29 H20 SING N N 58 20M C31 H22 SING N N 59 20M C31 H23 SING N N 60 20M C32 H24 SING N N 61 20M C32 H25 SING N N 62 20M C33 H26 SING N N 63 20M C33 H27 SING N N 64 20M C34 H28 SING N N 65 20M C34 H29 SING N N 66 # 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 20M SMILES ACDLabs 12.01 "O=S(=O)(N2CCC(N1CCCC1)CC2)c3ccc(cc3)CNC5=Nc4c(cncc4)S(=O)(=O)N5" 20M InChI InChI 1.03 "InChI=1S/C22H28N6O4S2/c29-33(30)21-16-23-10-7-20(21)25-22(26-33)24-15-17-3-5-19(6-4-17)34(31,32)28-13-8-18(9-14-28)27-11-1-2-12-27/h3-7,10,16,18H,1-2,8-9,11-15H2,(H2,24,25,26)" 20M InChIKey InChI 1.03 BCPZRYGPLBZKEZ-UHFFFAOYSA-N 20M SMILES_CANONICAL CACTVS 3.385 "O=[S]1(=O)NC(=Nc2ccncc12)NCc3ccc(cc3)[S](=O)(=O)N4CCC(CC4)N5CCCC5" 20M SMILES CACTVS 3.385 "O=[S]1(=O)NC(=Nc2ccncc12)NCc3ccc(cc3)[S](=O)(=O)N4CCC(CC4)N5CCCC5" 20M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CNC2=Nc3ccncc3S(=O)(=O)N2)S(=O)(=O)N4CCC(CC4)N5CCCC5" 20M SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CNC2=Nc3ccncc3S(=O)(=O)N2)S(=O)(=O)N4CCC(CC4)N5CCCC5" # 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 20M "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide" 20M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1,1-bis(oxidanylidene)-N-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-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 20M "Create component" 2013-08-13 RCSB 20M "Initial release" 2013-09-25 RCSB #