data_CBE
# 
_chem_comp.id                                    CBE 
_chem_comp.name                                  2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID; CARBOXIN; CBX" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-21 
_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                        235.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CBE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        2AD0 
_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 
CBE C1   C1  C 0 1 N N N 84.328 98.568 107.055 ? ? ? C1   CBE 1  
CBE C2   C2  C 0 1 N N N 83.218 97.670 106.564 ? ? ? C2   CBE 2  
CBE C3   C3  C 0 1 N N N 83.532 96.376 106.409 ? ? ? C3   CBE 3  
CBE S4   S4  S 0 1 N N N 82.190 95.376 105.833 ? ? ? S4   CBE 4  
CBE C5   C5  C 0 1 N N N 80.984 96.501 105.064 ? ? ? C5   CBE 5  
CBE C6   C6  C 0 1 N N N 81.445 97.971 105.054 ? ? ? C6   CBE 6  
CBE O7   O7  O 0 1 N N N 82.011 98.276 106.331 ? ? ? O7   CBE 7  
CBE C8   C8  C 0 1 N N N 84.878 95.833 106.695 ? ? ? C8   CBE 8  
CBE O9   O9  O 0 1 N N N 85.879 96.449 106.332 ? ? ? O9   CBE 9  
CBE N10  N10 N 0 1 N N N 85.006 94.679 107.343 ? ? ? N10  CBE 10 
CBE C11  C11 C 0 1 Y N N 86.294 94.159 107.616 ? ? ? C11  CBE 11 
CBE C12  C12 C 0 1 Y N N 86.577 92.814 107.351 ? ? ? C12  CBE 12 
CBE C13  C13 C 0 1 Y N N 87.851 92.300 107.621 ? ? ? C13  CBE 13 
CBE C14  C14 C 0 1 Y N N 88.842 93.132 108.156 ? ? ? C14  CBE 14 
CBE C15  C15 C 0 1 Y N N 88.559 94.477 108.421 ? ? ? C15  CBE 15 
CBE C16  C16 C 0 1 Y N N 87.285 94.991 108.151 ? ? ? C16  CBE 16 
CBE H11  1H1 H 0 1 N N N 85.215 98.472 106.387 ? ? ? H11  CBE 17 
CBE H12A 2H1 H 0 0 N N N 84.067 99.644 107.184 ? ? ? H12A CBE 18 
CBE H13A 3H1 H 0 0 N N N 84.748 98.165 108.006 ? ? ? H13A CBE 19 
CBE H51  1H5 H 0 1 N N N 79.985 96.402 105.548 ? ? ? H51  CBE 20 
CBE H52  2H5 H 0 1 N N N 80.724 96.160 104.035 ? ? ? H52  CBE 21 
CBE H61  1H6 H 0 1 N N N 80.628 98.674 104.769 ? ? ? H61  CBE 22 
CBE H62  2H6 H 0 1 N N N 82.141 98.196 104.212 ? ? ? H62  CBE 23 
CBE H10  H10 H 0 1 N N N 84.145 94.208 107.621 ? ? ? H10  CBE 24 
CBE H12  H12 H 0 1 N N N 85.796 92.159 106.929 ? ? ? H12  CBE 25 
CBE H13  H13 H 0 1 N N N 88.074 91.240 107.412 ? ? ? H13  CBE 26 
CBE H14  H14 H 0 1 N N N 89.846 92.728 108.369 ? ? ? H14  CBE 27 
CBE H15  H15 H 0 1 N N N 89.340 95.132 108.843 ? ? ? H15  CBE 28 
CBE H16  H16 H 0 1 N N N 87.062 96.051 108.360 ? ? ? H16  CBE 29 
# 
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 
CBE C1  C2   SING N N 1  
CBE C1  H11  SING N N 2  
CBE C1  H12A SING N N 3  
CBE C1  H13A SING N N 4  
CBE C2  C3   DOUB N N 5  
CBE C2  O7   SING N N 6  
CBE C3  S4   SING N N 7  
CBE C3  C8   SING N N 8  
CBE S4  C5   SING N N 9  
CBE C5  C6   SING N N 10 
CBE C5  H51  SING N N 11 
CBE C5  H52  SING N N 12 
CBE C6  O7   SING N N 13 
CBE C6  H61  SING N N 14 
CBE C6  H62  SING N N 15 
CBE C8  O9   DOUB N N 16 
CBE C8  N10  SING N N 17 
CBE N10 C11  SING N N 18 
CBE N10 H10  SING N N 19 
CBE C11 C12  SING Y N 20 
CBE C11 C16  DOUB Y N 21 
CBE C12 C13  DOUB Y N 22 
CBE C12 H12  SING N N 23 
CBE C13 C14  SING Y N 24 
CBE C13 H13  SING N N 25 
CBE C14 C15  DOUB Y N 26 
CBE C14 H14  SING N N 27 
CBE C15 C16  SING Y N 28 
CBE C15 H15  SING N N 29 
CBE C16 H16  SING N N 30 
# 
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 
CBE SMILES           ACDLabs              10.04 O=C(C=1SCCOC=1C)Nc2ccccc2                                                                        
CBE InChI            InChI                1.02b InChI=1/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)/f/h13H 
CBE InChIKey         InChI                1.02b GYSSRZJIHXQEHQ-NDKGDYFDCC                                                                        
CBE SMILES_CANONICAL CACTVS               3.341 CC1=C(SCCO1)C(=O)Nc2ccccc2                                                                       
CBE SMILES           CACTVS               3.341 CC1=C(SCCO1)C(=O)Nc2ccccc2                                                                       
CBE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(SCCO1)C(=O)Nc2ccccc2                                                                       
CBE SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(SCCO1)C(=O)Nc2ccccc2                                                                       
# 
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 
CBE "SYSTEMATIC NAME" ACDLabs              10.04 2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide 
CBE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide 
# 
