data_2LY
# 
_chem_comp.id                                    2LY 
_chem_comp.name                                  "N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-11-29 
_chem_comp.pdbx_modified_date                    2013-12-20 
_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                        199.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2LY 
_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        4NRC 
_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 
2LY C01 C01 C 0 1 N N N -24.795 -11.523 0.643  4.234  0.750  0.033  C01 2LY 1  
2LY N02 N02 N 0 1 N N N -25.985 -10.710 0.559  3.019  -0.068 0.015  N02 2LY 2  
2LY C03 C03 C 0 1 N N N -25.801 -9.269  0.759  1.808  0.525  0.020  C03 2LY 3  
2LY C04 C04 C 0 1 Y N N -26.958 -8.378  0.647  0.632  -0.266 0.003  C04 2LY 4  
2LY C05 C05 C 0 1 Y N N -28.333 -8.866  0.419  -0.649 0.225  0.000  C05 2LY 5  
2LY C06 C06 C 0 1 Y N N -29.234 -7.751  0.334  -1.634 -0.768 -0.023 C06 2LY 6  
2LY C07 C07 C 0 1 Y N N -28.473 -6.456  0.491  -1.160 -2.023 -0.040 C07 2LY 7  
2LY S08 S08 S 0 1 Y N N -26.886 -6.752  0.687  0.596  -2.022 -0.027 S08 2LY 8  
2LY O09 O09 O 0 1 N N N -30.577 -7.936  0.147  -2.979 -0.447 -0.023 O09 2LY 9  
2LY C10 C10 C 0 1 N N N -31.064 -9.218  -0.020 -3.267 0.900  0.374  C10 2LY 10 
2LY C11 C11 C 0 1 N N N -30.227 -10.405 0.461  -2.322 1.855  -0.364 C11 2LY 11 
2LY O12 O12 O 0 1 N N N -28.783 -10.248 0.335  -0.970 1.563  0.015  O12 2LY 12 
2LY O13 O13 O 0 1 N N N -24.719 -8.739  0.971  1.724  1.739  0.040  O13 2LY 13 
2LY H1  H1  H 0 1 N N N -25.059 -12.578 0.477  4.252  1.393  -0.846 H1  2LY 14 
2LY H2  H2  H 0 1 N N N -24.075 -11.200 -0.124 4.245  1.364  0.933  H2  2LY 15 
2LY H3  H3  H 0 1 N N N -24.344 -11.410 1.640  5.109  0.100  0.026  H3  2LY 16 
2LY H4  H4  H 0 1 N N N -26.884 -11.107 0.375  3.085  -1.035 -0.000 H4  2LY 17 
2LY H5  H5  H 0 1 N N N -28.919 -5.473  0.475  -1.773 -2.911 -0.061 H5  2LY 18 
2LY H6  H6  H 0 1 N N N -32.026 -9.268  0.511  -4.299 1.142  0.120  H6  2LY 19 
2LY H7  H7  H 0 1 N N N -31.232 -9.360  -1.098 -3.122 1.003  1.449  H7  2LY 20 
2LY H8  H8  H 0 1 N N N -30.458 -10.574 1.523  -2.436 1.721  -1.439 H8  2LY 21 
2LY H9  H9  H 0 1 N N N -30.524 -11.288 -0.124 -2.562 2.884  -0.097 H9  2LY 22 
# 
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 
2LY C10 O09 SING N N 1  
2LY C10 C11 SING N N 2  
2LY O09 C06 SING N N 3  
2LY C06 C05 SING Y N 4  
2LY C06 C07 DOUB Y N 5  
2LY O12 C05 SING N N 6  
2LY O12 C11 SING N N 7  
2LY C05 C04 DOUB Y N 8  
2LY C07 S08 SING Y N 9  
2LY N02 C01 SING N N 10 
2LY N02 C03 SING N N 11 
2LY C04 S08 SING Y N 12 
2LY C04 C03 SING N N 13 
2LY C03 O13 DOUB N N 14 
2LY C01 H1  SING N N 15 
2LY C01 H2  SING N N 16 
2LY C01 H3  SING N N 17 
2LY N02 H4  SING N N 18 
2LY C07 H5  SING N N 19 
2LY C10 H6  SING N N 20 
2LY C10 H7  SING N N 21 
2LY C11 H8  SING N N 22 
2LY C11 H9  SING N N 23 
# 
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 
2LY SMILES           ACDLabs              12.01 "O=C(c1scc2OCCOc12)NC"                                                        
2LY InChI            InChI                1.03  "InChI=1S/C8H9NO3S/c1-9-8(10)7-6-5(4-13-7)11-2-3-12-6/h4H,2-3H2,1H3,(H,9,10)" 
2LY InChIKey         InChI                1.03  MXUQWUJJYQPEJH-UHFFFAOYSA-N                                                   
2LY SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1scc2OCCOc12"                                                        
2LY SMILES           CACTVS               3.385 "CNC(=O)c1scc2OCCOc12"                                                        
2LY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNC(=O)c1c2c(cs1)OCCO2"                                                      
2LY SMILES           "OpenEye OEToolkits" 1.7.6 "CNC(=O)c1c2c(cs1)OCCO2"                                                      
# 
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 
2LY "SYSTEMATIC NAME" ACDLabs              12.01 "N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide" 
2LY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-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 
2LY "Create component" 2013-11-29 RCSB 
2LY "Initial release"  2013-12-25 RCSB 
# 
