data_41A
# 
_chem_comp.id                                    41A 
_chem_comp.name                                  5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-09 
_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                        266.359 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     41A 
_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        3DPD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
41A C01  C01  C 0 1 N N N 23.965 63.813 17.152 4.778  -1.742 0.062  C01  41A 1  
41A C02  C02  C 0 1 N N N 23.923 63.443 18.647 3.544  -0.863 -0.154 C02  41A 2  
41A C03  C03  C 0 1 N N N 24.152 64.734 19.446 3.404  -0.545 -1.643 C03  41A 3  
41A C04  C04  C 0 1 N N N 22.523 62.817 18.983 2.297  -1.615 0.323  C04  41A 4  
41A C05  C05  C 0 1 Y N N 22.493 62.020 20.281 1.100  -0.689 0.163  C05  41A 5  
41A C06  C06  C 0 1 Y N N 23.630 61.475 20.821 1.255  0.688  0.213  C06  41A 6  
41A C07  C07  C 0 1 N N N 24.956 61.618 20.270 2.497  1.321  0.417  C07  41A 7  
41A C08  C08  C 0 1 N N N 25.069 62.411 18.964 3.708  0.440  0.629  C08  41A 8  
41A O09  O09  O 0 1 N N N 25.932 61.102 20.808 2.590  2.532  0.426  O09  41A 9  
41A S10  S10  S 0 1 Y N N 23.270 60.620 22.311 -0.318 1.429  -0.015 S10  41A 10 
41A C11  C11  C 0 1 Y N N 21.561 61.047 22.087 -1.039 -0.116 -0.150 C11  41A 11 
41A N12  N12  N 0 1 N N N 20.597 60.658 22.981 -2.381 -0.339 -0.357 N12  41A 12 
41A C13  C13  C 0 1 N N N 20.630 59.286 23.464 -3.118 0.930  -0.447 C13  41A 13 
41A C14  C14  C 0 1 N N N 19.587 59.111 24.571 -4.593 0.638  -0.736 C14  41A 14 
41A O15  O15  O 0 1 N N N 18.271 59.470 24.139 -5.113 -0.219 0.284  O15  41A 15 
41A C16  C16  C 0 1 N N N 18.232 60.834 23.662 -4.419 -1.464 0.398  C16  41A 16 
41A C17  C17  C 0 1 N N N 19.225 61.075 22.544 -2.942 -1.193 0.699  C17  41A 17 
41A N18  N18  N 0 1 Y N N 21.318 61.758 20.997 -0.141 -1.053 -0.030 N18  41A 18 
41A H01  H01  H 0 1 N N N 23.975 64.908 17.045 5.666  -1.212 -0.283 H01  41A 19 
41A H01A H01A H 0 0 N N N 24.873 63.392 16.696 4.880  -1.971 1.123  H01A 41A 20 
41A H01B H01B H 0 0 N N N 23.077 63.404 16.648 4.666  -2.669 -0.500 H01B 41A 21 
41A H03  H03  H 0 1 N N N 24.207 64.497 20.519 3.293  -1.473 -2.205 H03  41A 22 
41A H03A H03A H 0 0 N N N 25.095 65.201 19.125 2.525  0.081  -1.800 H03A 41A 23 
41A H03B H03B H 0 0 N N N 23.318 65.429 19.266 4.293  -0.016 -1.987 H03B 41A 24 
41A H04  H04  H 0 1 N N N 21.797 63.638 19.073 2.153  -2.511 -0.281 H04  41A 25 
41A H04A H04A H 0 0 N N N 22.284 62.115 18.171 2.411  -1.891 1.372  H04A 41A 26 
41A H08  H08  H 0 1 N N N 25.077 61.679 18.143 3.815  0.214  1.690  H08  41A 27 
41A H08A H08A H 0 0 N N N 25.980 63.017 19.073 4.598  0.963  0.279  H08A 41A 28 
41A H13  H13  H 0 1 N N N 20.404 58.599 22.635 -3.032 1.469  0.497  H13  41A 29 
41A H13A H13A H 0 0 N N N 21.630 59.061 23.863 -2.703 1.536  -1.252 H13A 41A 30 
41A H14  H14  H 0 1 N N N 19.578 58.055 24.879 -5.154 1.573  -0.747 H14  41A 31 
41A H14A H14A H 0 0 N N N 19.863 59.775 25.403 -4.684 0.147  -1.705 H14A 41A 32 
41A H16  H16  H 0 1 N N N 17.221 61.045 23.285 -4.854 -2.050 1.208  H16  41A 33 
41A H16A H16A H 0 0 N N N 18.496 61.495 24.500 -4.504 -2.016 -0.538 H16A 41A 34 
41A H17  H17  H 0 1 N N N 19.234 62.145 22.289 -2.398 -2.137 0.731  H17  41A 35 
41A H17A H17A H 0 0 N N N 18.930 60.485 21.664 -2.853 -0.689 1.661  H17A 41A 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 
41A C01 C02  SING N N 1  
41A C02 C03  SING N N 2  
41A C02 C04  SING N N 3  
41A C02 C08  SING N N 4  
41A C04 C05  SING N N 5  
41A C05 C06  DOUB N N 6  
41A C05 N18  SING N N 7  
41A C06 C07  SING N N 8  
41A C06 S10  SING N N 9  
41A C07 C08  SING N N 10 
41A C07 O09  DOUB N N 11 
41A S10 C11  SING N N 12 
41A C11 N12  SING N N 13 
41A C11 N18  DOUB Y N 14 
41A N12 C13  SING Y N 15 
41A N12 C17  SING N N 16 
41A C13 C14  SING Y N 17 
41A C14 O15  SING N N 18 
41A O15 C16  SING N N 19 
41A C16 C17  SING N N 20 
41A C01 H01  SING N N 21 
41A C01 H01A SING Y N 22 
41A C01 H01B SING N N 23 
41A C03 H03  SING Y N 24 
41A C03 H03A SING N N 25 
41A C03 H03B SING N N 26 
41A C04 H04  SING N N 27 
41A C04 H04A SING N N 28 
41A C08 H08  SING N N 29 
41A C08 H08A SING N N 30 
41A C13 H13  SING N N 31 
41A C13 H13A SING N N 32 
41A C14 H14  SING N N 33 
41A C14 H14A SING N N 34 
41A C16 H16  SING N N 35 
41A C16 H16A SING N N 36 
41A C17 H17  SING N N 37 
41A C17 H17A SING N N 38 
# 
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 
41A SMILES           ACDLabs              10.04 O=C2c1sc(nc1CC(C2)(C)C)N3CCOCC3                                                        
41A InChI            InChI                1.02b InChI=1/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3 
41A InChIKey         InChI                1.02b DZXMARZBAUMWLK-UHFFFAOYAA                                                              
41A SMILES_CANONICAL CACTVS               3.341 CC1(C)CC(=O)c2sc(nc2C1)N3CCOCC3                                                        
41A SMILES           CACTVS               3.341 CC1(C)CC(=O)c2sc(nc2C1)N3CCOCC3                                                        
41A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(Cc2c(sc(n2)N3CCOCC3)C(=O)C1)C                                                      
41A SMILES           "OpenEye OEToolkits" 1.5.0 CC1(Cc2c(sc(n2)N3CCOCC3)C(=O)C1)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 
41A "SYSTEMATIC NAME" ACDLabs              10.04 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one 
41A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one     
# 
