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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h16H 
MM3 InChIKey         InChI                1.02b CYYCSKFJEOSZTF-HQTZDANRDR                                                                                                                         
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                                                                                                     
# 
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 
# 
