data_MG2 # _chem_comp.id MG2 _chem_comp.name "(2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 F3 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-07 _chem_comp.pdbx_modified_date 2014-09-05 _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 389.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MG2 _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 4BS5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 MG2 F22 F22 F 0 1 N N N -4.652 -3.417 24.213 -4.759 2.148 0.950 F22 MG2 1 MG2 C5 C5 C 0 1 N N N -5.189 -3.650 25.395 -3.698 1.564 0.250 C5 MG2 2 MG2 F20 F20 F 0 1 N N N -5.849 -2.566 25.738 -3.700 2.026 -1.070 F20 MG2 3 MG2 F21 F21 F 0 1 N N N -4.219 -3.801 26.277 -2.489 1.908 0.863 F21 MG2 4 MG2 C3 C3 C 0 1 Y N N -6.134 -4.838 25.325 -3.856 0.065 0.257 C3 MG2 5 MG2 C23 C23 C 0 1 Y N N -7.547 -4.633 25.331 -4.998 -0.507 0.787 C23 MG2 6 MG2 C25 C25 C 0 1 Y N N -8.425 -5.689 25.233 -5.143 -1.882 0.794 C25 MG2 7 MG2 C26 C26 C 0 1 Y N N -7.993 -6.978 25.183 -4.147 -2.684 0.271 C26 MG2 8 MG2 C24 C24 C 0 1 Y N N -6.619 -7.212 25.183 -3.005 -2.113 -0.259 C24 MG2 9 MG2 C4 C4 C 0 1 Y N N -5.640 -6.185 25.256 -2.862 -0.738 -0.270 C4 MG2 10 MG2 S1 S1 S 0 1 N N N -4.046 -6.684 25.196 -1.410 -0.009 -0.951 S1 MG2 11 MG2 O14 O14 O 0 1 N N N -3.277 -5.801 24.378 -1.138 -0.785 -2.110 O14 MG2 12 MG2 O15 O15 O 0 1 N N N -4.089 -8.049 24.774 -1.726 1.373 -1.052 O15 MG2 13 MG2 C2 C2 C 0 1 N N R -3.465 -6.681 26.803 -0.134 -0.279 0.310 C2 MG2 14 MG2 C16 C16 C 0 1 N N N -4.238 -7.548 27.819 0.099 -1.790 0.521 C16 MG2 15 MG2 N9 N9 N 0 1 N N N -3.303 -8.567 28.283 1.563 -1.916 0.744 N9 MG2 16 MG2 C10 C10 C 0 1 N N S -2.205 -8.685 27.322 2.162 -0.953 -0.215 C10 MG2 17 MG2 C8 C8 C 0 1 N N N -2.045 -7.262 26.821 1.223 0.272 -0.175 C8 MG2 18 MG2 C7 C7 C 0 1 N N N -0.938 -9.309 27.821 3.550 -0.566 0.226 C7 MG2 19 MG2 O19 O19 O 0 1 N N N -0.498 -9.040 28.929 3.895 -0.750 1.375 O19 MG2 20 MG2 N11 N11 N 0 1 N N N -0.397 -10.165 26.973 4.409 -0.016 -0.655 N11 MG2 21 MG2 C6 C6 C 0 1 N N N 0.809 -10.919 27.262 5.758 0.360 -0.226 C6 MG2 22 MG2 C18 C18 C 0 1 N N N 0.728 -12.414 27.022 6.685 0.980 -1.273 C18 MG2 23 MG2 C17 C17 C 0 1 N N N 0.741 -11.897 28.459 6.929 -0.450 -0.786 C17 MG2 24 MG2 C12 C12 C 0 1 N N N 2.139 -10.201 27.042 5.873 0.863 1.191 C12 MG2 25 MG2 N13 N13 N 0 1 N N N 3.250 -10.782 27.230 4.862 1.398 1.764 N13 MG2 26 MG2 H23 H23 H 0 1 N N N -8.695 -7.797 25.144 -4.260 -3.759 0.277 H23 MG2 27 MG2 H24 H24 H 0 1 N N N -6.278 -8.235 25.124 -2.227 -2.740 -0.667 H24 MG2 28 MG2 H25 H25 H 0 1 N N N -3.444 -5.637 27.148 -0.423 0.194 1.248 H25 MG2 29 MG2 H26 H26 H 0 1 N N N -4.580 -6.932 28.664 -0.450 -2.141 1.395 H26 MG2 30 MG2 HA HA H 0 1 N N N -7.935 -3.629 25.414 -5.777 0.120 1.195 HA MG2 31 MG2 HB HB H 0 1 N N N -9.486 -5.489 25.195 -6.035 -2.328 1.208 HB MG2 32 MG2 H16 H16 H 0 1 N N N -5.106 -8.020 27.335 -0.199 -2.349 -0.366 H16 MG2 33 MG2 H81C H81C H 0 0 N N N -1.612 -7.255 25.810 1.123 0.705 -1.170 H81C MG2 34 MG2 H82C H82C H 0 0 N N N -1.400 -6.684 27.499 1.602 1.016 0.526 H82C MG2 35 MG2 H9 H9 H 0 1 N N N -2.939 -8.305 29.177 1.805 -1.678 1.694 H9 MG2 36 MG2 H10 H10 H 0 1 N N N -2.560 -9.291 26.475 2.186 -1.380 -1.218 H10 MG2 37 MG2 H11 H11 H 0 1 N N N -0.841 -10.300 26.087 4.133 0.131 -1.573 H11 MG2 38 MG2 H181 H181 H 0 0 N N N -0.192 -12.852 26.607 6.292 1.108 -2.281 H181 MG2 39 MG2 H182 H182 H 0 0 N N N 1.602 -12.953 26.627 7.379 1.751 -0.937 H182 MG2 40 MG2 H171 H171 H 0 0 N N N 1.625 -12.054 29.095 7.783 -0.619 -0.130 H171 MG2 41 MG2 H172 H172 H 0 0 N N N -0.169 -11.954 29.075 6.695 -1.262 -1.474 H172 MG2 42 MG2 H13 H13 H 0 1 N N N 4.025 -10.178 27.043 4.937 1.721 2.675 H13 MG2 43 MG2 H12 H12 H 0 1 N N N 2.133 -9.171 26.718 6.809 0.771 1.722 H12 MG2 44 # 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 MG2 F22 C5 SING N N 1 MG2 C5 F20 SING N N 2 MG2 C5 F21 SING N N 3 MG2 C5 C3 SING N N 4 MG2 C3 C23 SING Y N 5 MG2 C3 C4 DOUB Y N 6 MG2 C23 C25 DOUB Y N 7 MG2 C25 C26 SING Y N 8 MG2 C26 C24 DOUB Y N 9 MG2 C24 C4 SING Y N 10 MG2 C4 S1 SING N N 11 MG2 S1 O14 DOUB N N 12 MG2 S1 O15 DOUB N N 13 MG2 S1 C2 SING N N 14 MG2 C2 C16 SING N N 15 MG2 C2 C8 SING N N 16 MG2 C16 N9 SING N N 17 MG2 N9 C10 SING N N 18 MG2 C10 C8 SING N N 19 MG2 C10 C7 SING N N 20 MG2 C7 O19 DOUB N N 21 MG2 C7 N11 SING N N 22 MG2 N11 C6 SING N N 23 MG2 C6 C18 SING N N 24 MG2 C6 C17 SING N N 25 MG2 C6 C12 SING N N 26 MG2 C18 C17 SING N N 27 MG2 C12 N13 DOUB N N 28 MG2 C12 H12 SING N N 29 MG2 C26 H23 SING N N 30 MG2 C24 H24 SING N N 31 MG2 C2 H25 SING N N 32 MG2 C16 H26 SING N N 33 MG2 C23 HA SING N N 34 MG2 C25 HB SING N N 35 MG2 C16 H16 SING N N 36 MG2 C8 H81C SING N N 37 MG2 C8 H82C SING N N 38 MG2 N9 H9 SING N N 39 MG2 C10 H10 SING N N 40 MG2 N11 H11 SING N N 41 MG2 C18 H181 SING N N 42 MG2 C18 H182 SING N N 43 MG2 C17 H171 SING N N 44 MG2 C17 H172 SING N N 45 MG2 N13 H13 SING N N 46 # 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 MG2 SMILES ACDLabs 12.01 "O=C(NC1(C=[N@H])CC1)C3NCC(S(=O)(=O)c2ccccc2C(F)(F)F)C3" MG2 InChI InChI 1.03 "InChI=1S/C16H18F3N3O3S/c17-16(18,19)11-3-1-2-4-13(11)26(24,25)10-7-12(21-8-10)14(23)22-15(9-20)5-6-15/h1-4,9-10,12,20-21H,5-8H2,(H,22,23)/b20-9+/t10-,12+/m1/s1" MG2 InChIKey InChI 1.03 WIKZXNNJWQPKLI-FGAGOUGJSA-N MG2 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccccc1[S](=O)(=O)[C@H]2CN[C@@H](C2)C(=O)NC3(CC3)C=N" MG2 SMILES CACTVS 3.385 "FC(F)(F)c1ccccc1[S](=O)(=O)[CH]2CN[CH](C2)C(=O)NC3(CC3)C=N" MG2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2)S(=O)(=O)c3ccccc3C(F)(F)F" MG2 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)C(F)(F)F)S(=O)(=O)C2CC(NC2)C(=O)NC3(CC3)C=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 MG2 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-N-{1-[(E)-iminomethyl]cyclopropyl}-4-{[2-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide" MG2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MG2 "Create component" 2013-06-07 EBI MG2 "Initial release" 2013-11-27 RCSB MG2 "Modify descriptor" 2014-09-05 RCSB #