data_MO9 # _chem_comp.id MO9 _chem_comp.name "(1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 F2 N3 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-21 _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 461.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MO9 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2G7Y _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 MO9 C1 C1 C 0 1 Y N N 30.608 24.048 24.224 4.287 -0.269 -0.222 C1 MO9 1 MO9 C2 C2 C 0 1 Y N N 30.858 22.927 23.380 3.302 -0.587 -1.146 C2 MO9 2 MO9 C3 C3 C 0 1 Y N N 29.916 22.574 22.383 3.380 -1.769 -1.857 C3 MO9 3 MO9 C4 C4 C 0 1 Y N N 28.732 23.325 22.220 4.430 -2.641 -1.638 C4 MO9 4 MO9 C5 C5 C 0 1 Y N N 28.482 24.436 23.053 5.410 -2.329 -0.713 C5 MO9 5 MO9 C6 C6 C 0 1 Y N N 29.410 24.797 24.049 5.340 -1.145 -0.005 C6 MO9 6 MO9 C7 C7 C 0 1 N N N 32.144 22.085 23.530 2.157 0.363 -1.385 C7 MO9 7 MO9 C9 C9 C 0 1 N N N 33.958 20.488 25.316 -0.400 1.226 -0.774 C9 MO9 8 MO9 C10 C10 C 0 1 N N R 34.921 21.613 25.811 -1.680 1.087 0.052 C10 MO9 9 MO9 C12 C12 C 0 1 N N N 36.249 21.037 25.933 -2.668 2.144 -0.370 C12 MO9 10 MO9 S8 S8 S 0 1 N N N 32.283 21.183 25.119 0.789 -0.046 -0.266 S8 MO9 11 MO9 O11 O11 O 0 1 N N N 34.956 22.760 24.931 -2.256 -0.228 -0.165 O11 MO9 12 MO9 O13 O13 O 0 1 N N N 31.390 20.087 25.034 0.275 -1.324 -0.612 O13 MO9 13 MO9 O14 O14 O 0 1 N N N 31.906 21.995 26.263 1.195 0.209 1.072 O14 MO9 14 MO9 N15 N15 N 0 1 N N N 36.755 20.896 27.209 -2.390 3.446 -0.165 N15 MO9 15 MO9 O16 O16 O 0 1 N N N 36.887 20.711 24.949 -3.713 1.822 -0.895 O16 MO9 16 MO9 C17 C17 C 0 1 N N N 38.075 20.358 27.600 -3.351 4.474 -0.576 C17 MO9 17 MO9 C18 C18 C 0 1 N N N 39.079 21.433 27.593 -2.817 5.805 -0.245 C18 MO9 18 MO9 C19 C19 C 0 1 N N N 35.599 23.914 25.359 -2.966 -0.822 0.812 C19 MO9 19 MO9 N20 N20 N 0 1 N N N 35.807 24.958 24.472 -3.501 -2.043 0.610 N20 MO9 20 MO9 O21 O21 O 0 1 N N N 35.978 24.029 26.524 -3.126 -0.257 1.876 O21 MO9 21 MO9 C22 C22 C 0 1 N N N 36.568 26.201 24.854 -4.283 -2.718 1.660 C22 MO9 22 MO9 C23 C23 C 0 1 N N N 37.526 26.713 23.716 -5.568 -3.260 1.024 C23 MO9 23 MO9 O24 O24 O 0 1 N N N 36.873 26.754 22.425 -5.237 -4.110 -0.074 O24 MO9 24 MO9 C25 C25 C 0 1 N N N 36.375 25.453 22.055 -4.691 -3.292 -1.107 C25 MO9 25 MO9 C26 C26 C 0 1 N N N 35.289 24.955 23.067 -3.330 -2.750 -0.671 C26 MO9 26 MO9 O27 O27 O 0 1 N N N 31.527 24.378 25.204 4.216 0.897 0.474 O27 MO9 27 MO9 C28 C28 C 0 1 N N N 32.072 25.686 25.457 5.354 0.932 1.338 C28 MO9 28 MO9 F29 F29 F 0 1 N N N 33.089 25.587 26.385 6.523 0.881 0.571 F29 MO9 29 MO9 F30 F30 F 0 1 N N N 31.144 26.424 25.985 5.315 -0.167 2.204 F30 MO9 30 MO9 N31 N31 N 0 1 N N N 39.862 22.288 27.577 -2.405 6.832 0.011 N31 MO9 31 MO9 H3 H3 H 0 1 N N N 30.105 21.725 21.743 2.617 -2.015 -2.580 H3 MO9 32 MO9 H4 H4 H 0 1 N N N 28.018 23.049 21.458 4.487 -3.567 -2.191 H4 MO9 33 MO9 H5 H5 H 0 1 N N N 27.577 25.011 22.927 6.229 -3.011 -0.544 H5 MO9 34 MO9 H6 H6 H 0 1 N N N 29.212 25.648 24.684 6.106 -0.901 0.717 H6 MO9 35 MO9 H71 1H7 H 0 1 N N N 32.988 22.790 23.493 2.487 1.385 -1.197 H71 MO9 36 MO9 H72 2H7 H 0 1 N N N 32.156 21.342 22.719 1.820 0.274 -2.418 H72 MO9 37 MO9 H91 1H9 H 0 1 N N N 34.312 20.094 24.352 0.032 2.214 -0.611 H91 MO9 38 MO9 H92 2H9 H 0 1 N N N 33.935 19.671 26.052 -0.635 1.103 -1.831 H92 MO9 39 MO9 H10 H10 H 0 1 N N N 34.551 21.985 26.778 -1.446 1.211 1.109 H10 MO9 40 MO9 HN15 HN15 H 0 0 N N N 36.160 21.192 27.956 -1.555 3.704 0.254 HN15 MO9 41 MO9 H171 1H17 H 0 0 N N N 38.374 19.579 26.883 -3.518 4.406 -1.651 H171 MO9 42 MO9 H172 2H17 H 0 0 N N N 38.008 19.930 28.611 -4.294 4.320 -0.051 H172 MO9 43 MO9 H221 1H22 H 0 0 N N N 37.193 25.951 25.724 -3.704 -3.542 2.078 H221 MO9 44 MO9 H222 2H22 H 0 0 N N N 35.841 26.996 25.076 -4.534 -2.007 2.447 H222 MO9 45 MO9 H231 1H23 H 0 0 N N N 38.371 26.012 23.645 -6.129 -3.828 1.766 H231 MO9 46 MO9 H232 2H23 H 0 0 N N N 37.860 27.729 23.971 -6.176 -2.428 0.668 H232 MO9 47 MO9 H251 1H25 H 0 0 N N N 37.214 24.742 22.064 -4.573 -3.884 -2.015 H251 MO9 48 MO9 H252 2H25 H 0 0 N N N 35.927 25.515 21.052 -5.364 -2.457 -1.304 H252 MO9 49 MO9 H261 1H26 H 0 0 N N N 34.427 25.637 23.014 -2.948 -2.062 -1.425 H261 MO9 50 MO9 H262 2H26 H 0 0 N N N 34.998 23.929 22.798 -2.631 -3.576 -0.537 H262 MO9 51 MO9 H28 H28 H 0 1 N N N 32.444 26.115 24.515 5.340 1.853 1.919 H28 MO9 52 # 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 MO9 C1 C2 DOUB Y N 1 MO9 C1 C6 SING Y N 2 MO9 C1 O27 SING N N 3 MO9 C2 C3 SING Y N 4 MO9 C2 C7 SING N N 5 MO9 C3 C4 DOUB Y N 6 MO9 C3 H3 SING N N 7 MO9 C4 C5 SING Y N 8 MO9 C4 H4 SING N N 9 MO9 C5 C6 DOUB Y N 10 MO9 C5 H5 SING N N 11 MO9 C6 H6 SING N N 12 MO9 C7 S8 SING N N 13 MO9 C7 H71 SING N N 14 MO9 C7 H72 SING N N 15 MO9 C9 C10 SING N N 16 MO9 C9 S8 SING N N 17 MO9 C9 H91 SING N N 18 MO9 C9 H92 SING N N 19 MO9 C10 C12 SING N N 20 MO9 C10 O11 SING N N 21 MO9 C10 H10 SING N N 22 MO9 C12 N15 SING N N 23 MO9 C12 O16 DOUB N N 24 MO9 S8 O13 DOUB N N 25 MO9 S8 O14 DOUB N N 26 MO9 O11 C19 SING N N 27 MO9 N15 C17 SING N N 28 MO9 N15 HN15 SING N N 29 MO9 C17 C18 SING N N 30 MO9 C17 H171 SING N N 31 MO9 C17 H172 SING N N 32 MO9 C18 N31 TRIP N N 33 MO9 C19 N20 SING N N 34 MO9 C19 O21 DOUB N N 35 MO9 N20 C22 SING N N 36 MO9 N20 C26 SING N N 37 MO9 C22 C23 SING N N 38 MO9 C22 H221 SING N N 39 MO9 C22 H222 SING N N 40 MO9 C23 O24 SING N N 41 MO9 C23 H231 SING N N 42 MO9 C23 H232 SING N N 43 MO9 O24 C25 SING N N 44 MO9 C25 C26 SING N N 45 MO9 C25 H251 SING N N 46 MO9 C25 H252 SING N N 47 MO9 C26 H261 SING N N 48 MO9 C26 H262 SING N N 49 MO9 O27 C28 SING N N 50 MO9 C28 F29 SING N N 51 MO9 C28 F30 SING N N 52 MO9 C28 H28 SING N N 53 # 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 MO9 SMILES ACDLabs 10.04 "O=C(OC(C(=O)NCC#N)CS(=O)(=O)Cc1ccccc1OC(F)F)N2CCOCC2" MO9 SMILES_CANONICAL CACTVS 3.341 "FC(F)Oc1ccccc1C[S](=O)(=O)C[C@H](OC(=O)N2CCOCC2)C(=O)NCC#N" MO9 SMILES CACTVS 3.341 "FC(F)Oc1ccccc1C[S](=O)(=O)C[CH](OC(=O)N2CCOCC2)C(=O)NCC#N" MO9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)CS(=O)(=O)C[C@@H](C(=O)NCC#N)OC(=O)N2CCOCC2)OC(F)F" MO9 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)CS(=O)(=O)CC(C(=O)NCC#N)OC(=O)N2CCOCC2)OC(F)F" MO9 InChI InChI 1.03 "InChI=1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1" MO9 InChIKey InChI 1.03 YKWHKILAGONYKL-HNNXBMFYSA-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 MO9 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R)-2-[(cyanomethyl)amino]-1-({[2-(difluoromethoxy)benzyl]sulfonyl}methyl)-2-oxoethyl morpholine-4-carboxylate" MO9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxo-propan-2-yl] morpholine-4-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MO9 "Create component" 2006-03-21 RCSB MO9 "Modify descriptor" 2011-06-04 RCSB #