data_SM9 # _chem_comp.id SM9 _chem_comp.name "N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazolin-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimethylbenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H43 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 581.769 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SM9 _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 3QKM _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 SM9 C1 C1 C 0 1 N N N 28.144 2.607 13.955 -0.799 2.692 -1.321 C1 SM9 1 SM9 C2 C2 C 0 1 N N S 28.729 1.458 13.118 -1.310 1.462 -0.567 C2 SM9 2 SM9 C3 C3 C 0 1 N N N 29.296 0.401 14.089 -2.839 1.493 -0.516 C3 SM9 3 SM9 O4 O4 O 0 1 N N N 27.716 0.885 12.306 -0.880 0.278 -1.241 O4 SM9 4 SM9 N5 N5 N 0 1 N N N 30.394 -0.439 13.530 -3.324 0.373 0.294 N5 SM9 5 SM9 C6 C6 C 0 1 N N N 29.961 -1.774 13.041 -2.991 0.302 1.719 C6 SM9 6 SM9 C7 C7 C 0 1 N N N 29.803 -2.793 14.184 -3.801 1.350 2.484 C7 SM9 7 SM9 C8 C8 C 0 1 Y N N 31.891 1.520 12.286 -3.142 -1.974 -1.132 C8 SM9 8 SM9 C9 C9 C 0 1 Y N N 31.980 2.862 12.753 -2.639 -3.018 -0.379 C9 SM9 9 SM9 C10 C10 C 0 1 Y N N 31.831 3.934 11.843 -1.771 -3.929 -0.952 C10 SM9 10 SM9 C11 C11 C 0 1 Y N N 31.572 3.674 10.479 -1.406 -3.795 -2.279 C11 SM9 11 SM9 C12 C12 C 0 1 Y N N 31.481 2.347 10.010 -1.909 -2.751 -3.032 C12 SM9 12 SM9 C13 C13 C 0 1 Y N N 31.635 1.269 10.909 -2.782 -1.844 -2.461 C13 SM9 13 SM9 C14 C14 C 0 1 N N N 31.514 -0.136 10.333 -3.330 -0.706 -3.282 C14 SM9 14 SM9 C15 C15 C 0 1 N N N 32.238 3.218 14.213 -3.036 -3.163 1.067 C15 SM9 15 SM9 C16 C16 C 0 1 N N R 27.510 5.511 11.442 2.714 2.848 0.019 C16 SM9 16 SM9 C17 C17 C 0 1 N N N 26.749 6.420 12.443 3.326 3.796 -1.009 C17 SM9 17 SM9 C18 C18 C 0 1 N N N 25.836 5.619 13.396 2.720 3.507 -2.386 C18 SM9 18 SM9 C19 C19 C 0 1 N N N 26.668 4.548 14.126 1.197 3.644 -2.304 C19 SM9 19 SM9 N20 N20 N 0 1 N N N 27.392 3.638 13.194 0.670 2.692 -1.318 N20 SM9 20 SM9 C21 C21 C 0 1 N N N 28.215 4.344 12.166 1.194 2.975 0.025 C21 SM9 21 SM9 C22 C22 C 0 1 N N N 28.528 6.355 10.662 3.275 3.160 1.421 C22 SM9 22 SM9 C23 C23 C 0 1 N N N 27.782 6.847 9.408 4.411 2.117 1.577 C23 SM9 23 SM9 N24 N24 N 0 1 N N N 26.595 5.990 9.266 3.858 0.909 0.913 N24 SM9 24 SM9 C25 C25 C 0 1 N N N 26.582 4.983 10.343 3.128 1.400 -0.278 C25 SM9 25 SM9 C26 C26 C 0 1 Y N N 25.519 6.300 8.482 4.865 0.040 0.551 C26 SM9 26 SM9 C27 C27 C 0 1 Y N N 24.400 5.462 8.223 4.854 -1.309 0.986 C27 SM9 27 SM9 C28 C28 C 0 1 Y N N 23.366 5.949 7.385 5.917 -2.151 0.580 C28 SM9 28 SM9 N29 N29 N 0 1 Y N N 23.464 7.179 6.856 6.885 -1.640 -0.196 N29 SM9 29 SM9 C30 C30 C 0 1 Y N N 24.546 7.922 7.138 6.843 -0.383 -0.569 C30 SM9 30 SM9 N31 N31 N 0 1 Y N N 25.562 7.526 7.923 5.868 0.441 -0.218 N31 SM9 31 SM9 C32 C32 C 0 1 Y N N 24.281 4.162 8.771 3.834 -1.821 1.794 C32 SM9 32 SM9 C33 C33 C 0 1 Y N N 23.146 3.361 8.488 3.876 -3.128 2.182 C33 SM9 33 SM9 C34 C34 C 0 1 Y N N 22.121 3.853 7.646 4.920 -3.958 1.784 C34 SM9 34 SM9 C35 C35 C 0 1 Y N N 22.234 5.150 7.096 5.929 -3.489 0.996 C35 SM9 35 SM9 O36 O36 O 0 1 N N N 29.995 -4.090 13.654 -5.192 1.030 2.403 O36 SM9 36 SM9 C37 C37 C 0 1 N N N 29.778 -6.456 13.904 -7.499 1.513 2.937 C37 SM9 37 SM9 C38 C38 C 0 1 N N N 29.772 -5.098 14.627 -6.041 1.952 3.089 C38 SM9 38 SM9 S39 S39 S 0 1 N N N 32.067 0.113 13.446 -4.247 -0.812 -0.402 S39 SM9 39 SM9 O40 O40 O 0 1 N N N 32.440 0.579 14.788 -4.896 -1.492 0.664 O40 SM9 40 SM9 O41 O41 O 0 1 N N N 32.889 -0.952 12.853 -4.949 -0.198 -1.474 O41 SM9 41 SM9 H1 H1 H 0 1 N N N 27.450 2.164 14.685 -1.161 2.664 -2.348 H1 SM9 42 SM9 H1A H1A H 0 1 N N N 28.984 3.112 14.455 -1.163 3.595 -0.831 H1A SM9 43 SM9 H2 H2 H 0 1 N N N 29.526 1.832 12.459 -0.913 1.467 0.448 H2 SM9 44 SM9 H3 H3 H 0 1 N N N 29.694 0.932 14.966 -3.168 2.432 -0.072 H3 SM9 45 SM9 H3A H3A H 0 1 N N N 28.472 -0.270 14.371 -3.237 1.410 -1.528 H3A SM9 46 SM9 HO4 HO4 H 0 1 N N N 28.085 0.176 11.792 -1.155 0.230 -2.167 HO4 SM9 47 SM9 H6 H6 H 0 1 N N N 28.991 -1.663 12.535 -3.232 -0.691 2.098 H6 SM9 48 SM9 H6A H6A H 0 1 N N N 30.719 -2.151 12.339 -1.927 0.495 1.854 H6A SM9 49 SM9 H7 H7 H 0 1 N N N 30.550 -2.595 14.967 -3.490 1.358 3.529 H7 SM9 50 SM9 H7A H7A H 0 1 N N N 28.796 -2.713 14.619 -3.629 2.333 2.046 H7A SM9 51 SM9 H10 H10 H 0 1 N N N 31.915 4.953 12.191 -1.378 -4.744 -0.363 H10 SM9 52 SM9 H11 H11 H 0 1 N N N 31.443 4.496 9.791 -0.728 -4.507 -2.726 H11 SM9 53 SM9 H12 H12 H 0 1 N N N 31.294 2.155 8.964 -1.624 -2.647 -4.069 H12 SM9 54 SM9 H14 H14 H 0 1 N N N 30.465 -0.464 10.382 -4.286 -0.998 -3.717 H14 SM9 55 SM9 H14A H14A H 0 0 N N N 31.849 -0.133 9.285 -3.472 0.167 -2.645 H14A SM9 56 SM9 H14B H14B H 0 0 N N N 32.141 -0.826 10.916 -2.628 -0.462 -4.080 H14B SM9 57 SM9 H15 H15 H 0 1 N N N 33.322 3.296 14.386 -3.991 -3.685 1.131 H15 SM9 58 SM9 H15A H15A H 0 0 N N N 31.759 4.181 14.446 -2.274 -3.733 1.598 H15A SM9 59 SM9 H15B H15B H 0 0 N N N 31.819 2.434 14.861 -3.132 -2.175 1.519 H15B SM9 60 SM9 H17 H17 H 0 1 N N N 27.488 6.967 13.047 3.113 4.826 -0.726 H17 SM9 61 SM9 H17A H17A H 0 0 N N N 26.124 7.121 11.870 4.405 3.643 -1.047 H17A SM9 62 SM9 H18 H18 H 0 1 N N N 25.388 6.301 14.134 3.111 4.219 -3.113 H18 SM9 63 SM9 H18A H18A H 0 0 N N N 25.039 5.131 12.816 2.978 2.493 -2.693 H18A SM9 64 SM9 H19 H19 H 0 1 N N N 27.410 5.058 14.757 0.940 4.659 -2.003 H19 SM9 65 SM9 H19A H19A H 0 0 N N N 25.987 3.942 14.742 0.761 3.434 -3.281 H19A SM9 66 SM9 H21 H21 H 0 1 N N N 28.500 3.604 11.403 0.774 2.264 0.736 H21 SM9 67 SM9 H21A H21A H 0 0 N N N 29.100 4.755 12.674 0.916 3.987 0.317 H21A SM9 68 SM9 H22 H22 H 0 1 N N N 28.877 7.205 11.268 3.673 4.174 1.460 H22 SM9 69 SM9 H22A H22A H 0 0 N N N 29.404 5.751 10.383 2.509 3.018 2.183 H22A SM9 70 SM9 H23 H23 H 0 1 N N N 27.485 7.900 9.525 5.315 2.455 1.070 H23 SM9 71 SM9 H23A H23A H 0 0 N N N 28.425 6.764 8.520 4.612 1.922 2.630 H23A SM9 72 SM9 H25 H25 H 0 1 N N N 26.942 4.014 9.968 2.244 0.788 -0.451 H25 SM9 73 SM9 H25A H25A H 0 0 N N N 25.562 4.849 10.732 3.779 1.370 -1.152 H25A SM9 74 SM9 H30 H30 H 0 1 N N N 24.604 8.909 6.703 7.639 -0.003 -1.193 H30 SM9 75 SM9 H32 H32 H 0 1 N N N 25.062 3.777 9.410 3.019 -1.186 2.109 H32 SM9 76 SM9 H33 H33 H 0 1 N N N 23.064 2.373 8.916 3.089 -3.525 2.806 H33 SM9 77 SM9 H34 H34 H 0 1 N N N 21.258 3.242 7.425 4.931 -4.989 2.104 H34 SM9 78 SM9 H35 H35 H 0 1 N N N 21.455 5.532 6.454 6.733 -4.145 0.695 H35 SM9 79 SM9 H37 H37 H 0 1 N N N 29.607 -7.261 14.634 -8.147 2.217 3.460 H37 SM9 80 SM9 H37A H37A H 0 0 N N N 28.980 -6.472 13.147 -7.763 1.493 1.880 H37A SM9 81 SM9 H37B H37B H 0 0 N N N 30.751 -6.606 13.414 -7.625 0.518 3.362 H37B SM9 82 SM9 H38 H38 H 0 1 N N N 30.567 -5.072 15.387 -5.776 1.973 4.147 H38 SM9 83 SM9 H38A H38A H 0 0 N N N 28.802 -4.938 15.121 -5.915 2.948 2.664 H38A SM9 84 # 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 SM9 C2 C1 SING N N 1 SM9 N20 C1 SING N N 2 SM9 C1 H1 SING N N 3 SM9 C1 H1A SING N N 4 SM9 O4 C2 SING N N 5 SM9 C2 C3 SING N N 6 SM9 C2 H2 SING N N 7 SM9 N5 C3 SING N N 8 SM9 C3 H3 SING N N 9 SM9 C3 H3A SING N N 10 SM9 O4 HO4 SING N N 11 SM9 C6 N5 SING N N 12 SM9 S39 N5 SING N N 13 SM9 C6 C7 SING N N 14 SM9 C6 H6 SING N N 15 SM9 C6 H6A SING N N 16 SM9 O36 C7 SING N N 17 SM9 C7 H7 SING N N 18 SM9 C7 H7A SING N N 19 SM9 C13 C8 DOUB Y N 20 SM9 C8 C9 SING Y N 21 SM9 C8 S39 SING N N 22 SM9 C10 C9 DOUB Y N 23 SM9 C9 C15 SING N N 24 SM9 C11 C10 SING Y N 25 SM9 C10 H10 SING N N 26 SM9 C12 C11 DOUB Y N 27 SM9 C11 H11 SING N N 28 SM9 C12 C13 SING Y N 29 SM9 C12 H12 SING N N 30 SM9 C14 C13 SING N N 31 SM9 C14 H14 SING N N 32 SM9 C14 H14A SING N N 33 SM9 C14 H14B SING N N 34 SM9 C15 H15 SING N N 35 SM9 C15 H15A SING N N 36 SM9 C15 H15B SING N N 37 SM9 C25 C16 SING N N 38 SM9 C22 C16 SING N N 39 SM9 C16 C21 SING N N 40 SM9 C16 C17 SING N N 41 SM9 C17 C18 SING N N 42 SM9 C17 H17 SING N N 43 SM9 C17 H17A SING N N 44 SM9 C18 C19 SING N N 45 SM9 C18 H18 SING N N 46 SM9 C18 H18A SING N N 47 SM9 N20 C19 SING N N 48 SM9 C19 H19 SING N N 49 SM9 C19 H19A SING N N 50 SM9 C21 N20 SING N N 51 SM9 C21 H21 SING N N 52 SM9 C21 H21A SING N N 53 SM9 C23 C22 SING N N 54 SM9 C22 H22 SING N N 55 SM9 C22 H22A SING N N 56 SM9 N24 C23 SING N N 57 SM9 C23 H23 SING N N 58 SM9 C23 H23A SING N N 59 SM9 C26 N24 SING N N 60 SM9 N24 C25 SING N N 61 SM9 C25 H25 SING N N 62 SM9 C25 H25A SING N N 63 SM9 N31 C26 DOUB Y N 64 SM9 C27 C26 SING Y N 65 SM9 C28 C27 SING Y N 66 SM9 C27 C32 DOUB Y N 67 SM9 N29 C28 SING Y N 68 SM9 C35 C28 DOUB Y N 69 SM9 N29 C30 DOUB Y N 70 SM9 C30 N31 SING Y N 71 SM9 C30 H30 SING N N 72 SM9 C33 C32 SING Y N 73 SM9 C32 H32 SING N N 74 SM9 C34 C33 DOUB Y N 75 SM9 C33 H33 SING N N 76 SM9 C35 C34 SING Y N 77 SM9 C34 H34 SING N N 78 SM9 C35 H35 SING N N 79 SM9 O36 C38 SING N N 80 SM9 C37 C38 SING N N 81 SM9 C37 H37 SING N N 82 SM9 C37 H37A SING N N 83 SM9 C37 H37B SING N N 84 SM9 C38 H38 SING N N 85 SM9 C38 H38A SING N N 86 SM9 O41 S39 DOUB N N 87 SM9 S39 O40 DOUB N N 88 # 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 SM9 SMILES ACDLabs 12.01 "O=S(=O)(c1c(cccc1C)C)N(CCOCC)CC(O)CN5CCCC4(CCN(c3ncnc2c3cccc2)C4)C5" SM9 SMILES_CANONICAL CACTVS 3.370 "CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCN(C2)c3ncnc4ccccc34)C1)[S](=O)(=O)c5c(C)cccc5C" SM9 SMILES CACTVS 3.370 "CCOCCN(C[CH](O)CN1CCC[C]2(CCN(C2)c3ncnc4ccccc34)C1)[S](=O)(=O)c5c(C)cccc5C" SM9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCOCCN(C[C@H](C[N@]1CCC[C@]2(C1)CC[N@@](C2)c3c4ccccc4ncn3)O)S(=O)(=O)c5c(cccc5C)C" SM9 SMILES "OpenEye OEToolkits" 1.7.0 "CCOCCN(CC(CN1CCCC2(C1)CCN(C2)c3c4ccccc4ncn3)O)S(=O)(=O)c5c(cccc5C)C" SM9 InChI InChI 1.03 "InChI=1S/C31H43N5O4S/c1-4-40-18-17-36(41(38,39)29-24(2)9-7-10-25(29)3)20-26(37)19-34-15-8-13-31(21-34)14-16-35(22-31)30-27-11-5-6-12-28(27)32-23-33-30/h5-7,9-12,23,26,37H,4,8,13-22H2,1-3H3/t26-,31+/m0/s1" SM9 InChIKey InChI 1.03 ABPGHPHYGKUEIO-SUYBVONHSA-N # 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 SM9 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazolin-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimethylbenzenesulfonamide" SM9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[(2S,5R,7S)-2-quinazolin-4-yl-2,7-diazaspiro[4.5]decan-7-yl]propyl]-2,6-dimethyl-benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SM9 "Create component" 2011-02-09 RCSB SM9 "Modify aromatic_flag" 2011-06-04 RCSB SM9 "Modify descriptor" 2011-06-04 RCSB #