data_INM
# 
_chem_comp.id                                    INM 
_chem_comp.name                                  "4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]THIAZINE 1,1-DIOXIDE]-SULFONAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N3 O5 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "AL-8520, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, 4-AMINO-3,4-DIHYDRO-2-(3-METHOXYPROPYL)-, 1,1-DIOXIDE,(R)]" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-03-21 
_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                        353.438 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     INM 
_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        1I90 
_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 
INM N01  N01  N 0 1 N N S -3.807 6.124  13.362 0.340  -0.194 2.038  N01  INM 1  
INM C02  C02  C 0 1 N N N -3.235 5.004  12.671 1.605  0.056  1.489  C02  INM 2  
INM S03  S03  S 0 1 N N N -5.271 5.744  14.080 -0.999 0.345  1.191  S03  INM 3  
INM O04  O04  O 0 1 N N N -6.479 5.845  12.899 -2.014 -0.631 1.379  O04  INM 4  
INM O05  O05  O 0 1 N N N -5.633 6.801  15.337 -1.114 1.734  1.470  O05  INM 5  
INM C06  C06  C 0 1 N N N -2.913 3.754  13.546 1.882  0.208  0.201  C06  INM 6  
INM N07  N07  N 0 1 N N N -2.424 2.686  12.649 3.217  0.428  -0.179 N07  INM 7  
INM C08  C08  C 0 1 N N N -2.862 6.784  14.281 0.196  -0.910 3.308  C08  INM 8  
INM C09  C09  C 0 1 N N N -2.356 8.093  13.681 0.207  0.092  4.463  C09  INM 9  
INM C10  C10  C 0 1 N N N -1.380 8.802  14.600 0.055  -0.655 5.790  C10  INM 10 
INM O11  O11  O 0 1 N N N -0.949 10.009 13.994 0.065  0.281  6.869  O11  INM 11 
INM C12  C12  C 0 1 N N N -0.022 10.712 14.828 -0.078 -0.473 8.073  C12  INM 12 
INM C13  C13  C 0 1 Y N N -4.115 2.193  15.039 1.052  0.047  -2.239 C13  INM 13 
INM C14  C14  C 0 1 Y N N -4.017 3.323  14.324 0.833  0.154  -0.861 C14  INM 14 
INM C15  C15  C 0 1 Y N N -5.196 4.131  14.612 -0.491 0.215  -0.475 C15  INM 15 
INM S16  S16  S 0 1 Y N N -6.029 3.430  15.472 -1.396 0.127  -1.979 S16  INM 16 
INM C17  C17  C 0 1 Y N N -5.380 2.129  15.797 0.000  0.010  -3.090 C17  INM 17 
INM S18  S18  S 0 1 N N N -5.892 0.959  16.702 0.006  -0.118 -4.848 S18  INM 18 
INM N19  N19  N 0 1 N N N -5.839 -0.251 15.989 -0.030 -1.730 -5.226 N19  INM 19 
INM O20  O20  O 0 1 N N N -5.062 0.836  17.805 -1.241 0.407  -5.278 O20  INM 20 
INM O21  O21  O 0 1 N N N -7.160 1.245  17.171 1.283  0.346  -5.265 O21  INM 21 
INM HC21 1HC2 H 0 0 N N N -3.061 5.094  11.585 2.431  0.133  2.180  HC21 INM 22 
INM H71  1H7  H 0 1 N N N -2.213 1.868  13.221 3.914  0.466  0.494  H71  INM 23 
INM H72  2H7  H 0 1 N N N -1.633 2.981  12.076 3.442  0.542  -1.116 H72  INM 24 
INM H81  1H8  H 0 1 N N N -3.306 6.936  15.292 1.023  -1.610 3.427  H81  INM 25 
INM H82  2H8  H 0 1 N N N -2.022 6.108  14.567 -0.746 -1.457 3.311  H82  INM 26 
INM H91  1H9  H 0 1 N N N -1.913 7.930  12.670 -0.619 0.792  4.345  H91  INM 27 
INM H92  2H9  H 0 1 N N N -3.202 8.761  13.397 1.149  0.639  4.460  H92  INM 28 
INM H101 1H10 H 0 0 N N N -1.805 8.970  15.616 0.882  -1.355 5.908  H101 INM 29 
INM H102 2H10 H 0 0 N N N -0.524 8.148  14.890 -0.887 -1.202 5.793  H102 INM 30 
INM H121 1H12 H 0 0 N N N 0.317  11.661 14.351 -0.075 0.202  8.928  H121 INM 31 
INM H122 2H12 H 0 0 N N N -0.443 10.893 15.844 -1.019 -1.023 8.047  H122 INM 32 
INM H123 3H12 H 0 0 N N N 0.841  10.066 15.112 0.750  -1.176 8.163  H123 INM 33 
INM H131 1H13 H 0 0 N N N -3.300 1.449  15.009 2.060  -0.006 -2.623 H131 INM 34 
INM H191 1H19 H 0 0 N N N -6.172 -1.013 16.578 -0.032 -2.010 -6.155 H191 INM 35 
INM H192 2H19 H 0 0 N N N -4.908 -0.434 15.613 -0.050 -2.394 -4.519 H192 INM 36 
# 
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 
INM N01 C02  SING N N 1  
INM N01 S03  SING N N 2  
INM N01 C08  SING N N 3  
INM C02 C06  DOUB N N 4  
INM C02 HC21 SING N N 5  
INM S03 O04  DOUB N N 6  
INM S03 O05  DOUB N N 7  
INM S03 C15  SING N N 8  
INM C06 N07  SING N N 9  
INM C06 C14  SING N N 10 
INM N07 H71  SING N N 11 
INM N07 H72  SING N N 12 
INM C08 C09  SING N N 13 
INM C08 H81  SING N N 14 
INM C08 H82  SING N N 15 
INM C09 C10  SING N N 16 
INM C09 H91  SING N N 17 
INM C09 H92  SING N N 18 
INM C10 O11  SING N N 19 
INM C10 H101 SING N N 20 
INM C10 H102 SING N N 21 
INM O11 C12  SING N N 22 
INM C12 H121 SING N N 23 
INM C12 H122 SING N N 24 
INM C12 H123 SING N N 25 
INM C13 C14  SING Y N 26 
INM C13 C17  DOUB Y N 27 
INM C13 H131 SING N N 28 
INM C14 C15  DOUB Y N 29 
INM C15 S16  SING Y N 30 
INM S16 C17  SING Y N 31 
INM C17 S18  SING N N 32 
INM S18 N19  SING N N 33 
INM S18 O20  DOUB N N 34 
INM S18 O21  DOUB N N 35 
INM N19 H191 SING N N 36 
INM N19 H192 SING N N 37 
# 
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 
INM SMILES           ACDLabs              10.04 O=S(=O)(N)c2sc1c(C(=CN(S1(=O)=O)CCCOC)N)c2                                                                                
INM InChI            InChI                1.02b InChI=1/C10H15N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5-6H,2-4,11H2,1H3,(H2,12,14,15)/f/h12H2 
INM InChIKey         InChI                1.02b JWGVKMKDRPFFRV-GAJRPKRDCP                                                                                                 
INM SMILES_CANONICAL CACTVS               3.341 COCCCN1C=C(N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O                                                                              
INM SMILES           CACTVS               3.341 COCCCN1C=C(N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O                                                                              
INM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COCCC[N@]1C=C(c2cc(sc2S1(=O)=O)S(=O)(=O)N)N                                                                               
INM SMILES           "OpenEye OEToolkits" 1.5.0 COCCCN1C=C(c2cc(sc2S1(=O)=O)S(=O)(=O)N)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 
INM "SYSTEMATIC NAME" ACDLabs              10.04 "4-amino-2-(3-methoxypropyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" 
INM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-thieno[4,5-e][1,2]thiazine-6-sulfonamide   
# 
