data_MM3 # _chem_comp.id MM3 _chem_comp.name "N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-HEXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H22 N2 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-10-11 _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 374.476 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MM3 _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 1D5J _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 MM3 C1 C1 C 0 1 Y N N 3.332 48.644 53.905 -1.075 0.055 1.642 C1 MM3 1 MM3 C2 C2 C 0 1 Y N N 3.992 49.285 55.029 -0.851 1.393 1.907 C2 MM3 2 MM3 C3 C3 C 0 1 Y N N 3.654 48.762 56.334 -0.338 1.780 3.130 C3 MM3 3 MM3 C4 C4 C 0 1 Y N N 2.678 47.674 56.411 -0.047 0.824 4.092 C4 MM3 4 MM3 C5 C5 C 0 1 Y N N 2.031 47.071 55.260 -0.268 -0.518 3.822 C5 MM3 5 MM3 C6 C6 C 0 1 Y N N 2.358 47.582 53.945 -0.787 -0.899 2.600 C6 MM3 6 MM3 O7 O7 O 0 1 N N N 2.170 47.228 57.563 0.456 1.202 5.296 O7 MM3 7 MM3 C8 C8 C 0 1 N N N 2.644 47.729 58.711 0.646 0.008 6.058 C8 MM3 8 MM3 S9 S9 S 0 1 N N N 4.060 48.937 52.314 -1.730 -0.435 0.081 S9 MM3 9 MM3 O10 O10 O 0 1 N N N 5.736 49.105 52.842 -2.327 -1.706 0.295 O10 MM3 10 MM3 O11 O11 O 0 1 N N N 3.899 47.546 51.345 -2.395 0.709 -0.434 O11 MM3 11 MM3 N12 N12 N 0 1 N N N 3.640 50.449 51.544 -0.447 -0.705 -0.930 N12 MM3 12 MM3 C13 C13 C 0 1 N N R 2.283 50.971 51.309 0.069 0.395 -1.740 C13 MM3 13 MM3 C14 C14 C 0 1 N N N 1.968 50.965 49.790 1.602 0.515 -1.789 C14 MM3 14 MM3 S15 S15 S 0 1 N N N 3.611 51.073 49.059 2.307 0.271 -0.151 S15 MM3 15 MM3 C16 C16 C 0 1 N N N 4.496 52.467 49.768 2.419 -1.539 -0.116 C16 MM3 16 MM3 C17 C17 C 0 1 N N N 5.395 52.041 50.904 1.156 -2.215 0.146 C17 MM3 17 MM3 C18 C18 C 0 1 N N N 4.596 51.458 52.033 0.136 -2.029 -0.999 C18 MM3 18 MM3 C19 C19 C 0 1 N N N 1.414 52.329 49.409 1.985 1.904 -2.302 C19 MM3 19 MM3 C20 C20 C 0 1 N N N 1.670 49.831 48.832 2.156 -0.546 -2.741 C20 MM3 20 MM3 C C C 0 1 N N N 1.154 50.389 52.188 -0.435 0.226 -3.150 C MM3 21 MM3 NA NA N 0 1 N N N 0.334 49.475 51.673 -0.755 1.309 -3.886 NA MM3 22 MM3 OA OA O 0 1 N N N -0.609 49.028 52.701 -1.230 1.151 -5.210 OA MM3 23 MM3 OB OB O 0 1 N N N 0.974 50.769 53.348 -0.554 -0.884 -3.623 OB MM3 24 MM3 H21 1H2 H 0 1 N N N 4.705 50.116 54.899 -1.077 2.137 1.157 H21 MM3 25 MM3 H31 1H3 H 0 1 N N N 4.124 49.178 57.240 -0.163 2.825 3.336 H31 MM3 26 MM3 H51 1H5 H 0 1 N N N 1.309 46.245 55.381 -0.043 -1.264 4.570 H51 MM3 27 MM3 H61 1H6 H 0 1 N N N 1.892 47.185 53.027 -0.964 -1.944 2.391 H61 MM3 28 MM3 H81 1H8 H 0 1 N N N 2.219 47.356 59.672 1.052 0.262 7.037 H81 MM3 29 MM3 H82 2H8 H 0 1 N N N 3.751 47.600 58.731 -0.309 -0.499 6.182 H82 MM3 30 MM3 H83 3H8 H 0 1 N N N 2.556 48.840 58.683 1.342 -0.648 5.536 H83 MM3 31 MM3 H131 1H13 H 0 0 N N N 2.301 52.026 51.668 -0.333 1.327 -1.345 H131 MM3 32 MM3 H161 1H16 H 0 0 N N N 5.064 53.026 48.988 3.133 -1.826 0.655 H161 MM3 33 MM3 H162 2H16 H 0 0 N N N 3.795 53.273 50.085 2.800 -1.880 -1.079 H162 MM3 34 MM3 H171 1H17 H 0 0 N N N 6.190 51.340 50.558 0.729 -1.818 1.067 H171 MM3 35 MM3 H172 2H17 H 0 0 N N N 6.045 52.878 51.249 1.348 -3.280 0.279 H172 MM3 36 MM3 H181 1H18 H 0 0 N N N 4.086 52.251 52.626 -0.651 -2.777 -0.907 H181 MM3 37 MM3 H182 2H18 H 0 0 N N N 5.255 51.044 52.831 0.641 -2.153 -1.957 H182 MM3 38 MM3 H191 1H19 H 0 0 N N N 1.187 52.324 48.317 3.070 1.986 -2.356 H191 MM3 39 MM3 H192 2H19 H 0 0 N N N 0.534 52.622 50.028 1.559 2.055 -3.295 H192 MM3 40 MM3 H193 3H19 H 0 0 N N N 2.091 53.164 49.702 1.597 2.662 -1.622 H193 MM3 41 MM3 H201 1H20 H 0 0 N N N 1.443 49.826 47.740 1.946 -1.538 -2.341 H201 MM3 42 MM3 H202 2H20 H 0 0 N N N 2.534 49.135 48.942 1.683 -0.441 -3.718 H202 MM3 43 MM3 H203 3H20 H 0 0 N N N 0.815 49.286 49.298 3.233 -0.416 -2.844 H203 MM3 44 MM3 HNA HNA H 0 1 N N N 0.411 49.180 50.699 -0.660 2.197 -3.507 HNA MM3 45 MM3 HOA HOA H 0 1 N N N -1.194 48.375 52.333 -1.398 2.038 -5.555 HOA MM3 46 # 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 MM3 C1 C2 DOUB Y N 1 MM3 C1 C6 SING Y N 2 MM3 C1 S9 SING N N 3 MM3 C2 C3 SING Y N 4 MM3 C2 H21 SING N N 5 MM3 C3 C4 DOUB Y N 6 MM3 C3 H31 SING N N 7 MM3 C4 C5 SING Y N 8 MM3 C4 O7 SING N N 9 MM3 C5 C6 DOUB Y N 10 MM3 C5 H51 SING N N 11 MM3 C6 H61 SING N N 12 MM3 O7 C8 SING N N 13 MM3 C8 H81 SING N N 14 MM3 C8 H82 SING N N 15 MM3 C8 H83 SING N N 16 MM3 S9 O10 DOUB N N 17 MM3 S9 O11 DOUB N N 18 MM3 S9 N12 SING N N 19 MM3 N12 C13 SING N N 20 MM3 N12 C18 SING N N 21 MM3 C13 C14 SING N N 22 MM3 C13 C SING N N 23 MM3 C13 H131 SING N N 24 MM3 C14 S15 SING N N 25 MM3 C14 C19 SING N N 26 MM3 C14 C20 SING N N 27 MM3 S15 C16 SING N N 28 MM3 C16 C17 SING N N 29 MM3 C16 H161 SING N N 30 MM3 C16 H162 SING N N 31 MM3 C17 C18 SING N N 32 MM3 C17 H171 SING N N 33 MM3 C17 H172 SING N N 34 MM3 C18 H181 SING N N 35 MM3 C18 H182 SING N N 36 MM3 C19 H191 SING N N 37 MM3 C19 H192 SING N N 38 MM3 C19 H193 SING N N 39 MM3 C20 H201 SING N N 40 MM3 C20 H202 SING N N 41 MM3 C20 H203 SING N N 42 MM3 C NA SING N N 43 MM3 C OB DOUB N N 44 MM3 NA OA SING N N 45 MM3 NA HNA SING N N 46 MM3 OA HOA SING N N 47 # 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 MM3 SMILES ACDLabs 10.04 "O=S(=O)(N1C(C(=O)NO)C(SCCC1)(C)C)c2ccc(OC)cc2" MM3 SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1)[S](=O)(=O)N2CCCSC(C)(C)[C@H]2C(=O)NO" MM3 SMILES CACTVS 3.341 "COc1ccc(cc1)[S](=O)(=O)N2CCCSC(C)(C)[CH]2C(=O)NO" MM3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1([C@H]([N@@](CCCS1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)C" MM3 SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C(N(CCCS1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)C" MM3 InChI InChI 1.03 "InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1" MM3 InChIKey InChI 1.03 CYYCSKFJEOSZTF-CYBMUJFWSA-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 MM3 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl]-2,2-dimethyl-1,4-thiazepane-3-carboxamide" MM3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,4R)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-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 MM3 "Create component" 1999-10-11 RCSB MM3 "Modify descriptor" 2011-06-04 RCSB #