data_DEW
# 
_chem_comp.id                                    DEW 
_chem_comp.name                                  "2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-01-16 
_chem_comp.pdbx_modified_date                    2018-03-16 
_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                        196.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DEW 
_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        6FI0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
DEW C4  C1  C 0 1 Y N N 35.887 18.378 53.878 -1.533 0.529  -0.067 C4  DEW 1  
DEW C5  C2  C 0 1 N N N 37.139 17.132 52.299 0.326  -0.860 0.915  C5  DEW 2  
DEW C6  C3  C 0 1 N N N 36.881 19.698 52.171 0.509  1.654  0.780  C6  DEW 3  
DEW C7  C4  C 0 1 N N N 36.744 19.492 53.640 -0.708 1.796  -0.139 C7  DEW 4  
DEW C8  C5  C 0 1 N N N 37.441 18.449 50.145 2.349  0.212  0.041  C8  DEW 5  
DEW C9  C6  C 0 1 N N N 37.745 17.126 49.393 2.947  -1.154 -0.177 C9  DEW 6  
DEW N1  N1  N 0 1 N N N 37.179 18.396 51.476 1.110  0.331  0.559  N1  DEW 7  
DEW N2  N2  N 0 1 N N N 37.801 17.341 47.934 4.294  -1.014 -0.746 N2  DEW 8  
DEW C3  C7  C 0 1 Y N N 36.085 17.204 53.224 -1.091 -0.658 0.391  C3  DEW 9  
DEW S1  S1  S 0 1 Y N N 34.572 18.130 54.900 -3.210 0.384  -0.578 S1  DEW 10 
DEW C1  C8  C 0 1 Y N N 34.289 16.558 54.472 -3.234 -1.316 -0.136 C1  DEW 11 
DEW C2  C9  C 0 1 Y N N 35.206 16.223 53.552 -2.045 -1.669 0.342  C2  DEW 12 
DEW O1  O1  O 0 1 N N N 37.453 19.514 49.524 2.983  1.204  -0.248 O1  DEW 13 
DEW H1  H1  H 0 1 N N N 36.985 16.268 51.636 0.767  -1.744 0.455  H1  DEW 14 
DEW H2  H2  H 0 1 N N N 38.091 17.016 52.838 0.306  -0.979 1.998  H2  DEW 15 
DEW H3  H3  H 0 1 N N N 37.702 20.405 51.981 1.237  2.431  0.546  H3  DEW 16 
DEW H4  H4  H 0 1 N N N 35.942 20.112 51.775 0.195  1.748  1.820  H4  DEW 17 
DEW H5  H5  H 0 1 N N N 37.734 19.295 54.078 -0.374 1.956  -1.164 H5  DEW 18 
DEW H6  H6  H 0 1 N N N 36.312 20.393 54.099 -1.313 2.644  0.185  H6  DEW 19 
DEW H7  H7  H 0 1 N N N 36.954 16.396 49.618 3.007  -1.681 0.775  H7  DEW 20 
DEW H8  H8  H 0 1 N N N 38.714 16.734 49.735 2.319  -1.719 -0.866 H8  DEW 21 
DEW H9  H9  H 0 1 N N N 37.998 16.474 47.476 4.716  -1.917 -0.902 H9  DEW 22 
DEW H10 H10 H 0 1 N N N 36.921 17.694 47.615 4.272  -0.473 -1.598 H10 DEW 23 
DEW H12 H12 H 0 1 N N N 33.510 15.919 54.861 -4.084 -1.975 -0.241 H12 DEW 24 
DEW H13 H13 H 0 1 N N N 35.242 15.241 53.104 -1.834 -2.675 0.674  H13 DEW 25 
# 
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 
DEW N2 C9  SING N N 1  
DEW C9 C8  SING N N 2  
DEW O1 C8  DOUB N N 3  
DEW C8 N1  SING N N 4  
DEW N1 C6  SING N N 5  
DEW N1 C5  SING N N 6  
DEW C6 C7  SING N N 7  
DEW C5 C3  SING N N 8  
DEW C3 C2  SING Y N 9  
DEW C3 C4  DOUB Y N 10 
DEW C2 C1  DOUB Y N 11 
DEW C7 C4  SING N N 12 
DEW C4 S1  SING Y N 13 
DEW C1 S1  SING Y N 14 
DEW C5 H1  SING N N 15 
DEW C5 H2  SING N N 16 
DEW C6 H3  SING N N 17 
DEW C6 H4  SING N N 18 
DEW C7 H5  SING N N 19 
DEW C7 H6  SING N N 20 
DEW C9 H7  SING N N 21 
DEW C9 H8  SING N N 22 
DEW N2 H9  SING N N 23 
DEW N2 H10 SING N N 24 
DEW C1 H12 SING N N 25 
DEW C2 H13 SING N N 26 
# 
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 
DEW InChI            InChI                1.03  "InChI=1S/C9H12N2OS/c10-5-9(12)11-3-1-8-7(6-11)2-4-13-8/h2,4H,1,3,5-6,10H2" 
DEW InChIKey         InChI                1.03  NRRHFNCSXNXKHA-UHFFFAOYSA-N                                                 
DEW SMILES_CANONICAL CACTVS               3.385 "NCC(=O)N1CCc2sccc2C1"                                                      
DEW SMILES           CACTVS               3.385 "NCC(=O)N1CCc2sccc2C1"                                                      
DEW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1csc2c1CN(CC2)C(=O)CN"                                                    
DEW SMILES           "OpenEye OEToolkits" 2.0.6 "c1csc2c1CN(CC2)C(=O)CN"                                                    
# 
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 
DEW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DEW "Create component"   2018-01-16 EBI  
DEW "Other modification" 2018-02-26 EBI  
DEW "Initial release"    2018-03-21 RCSB 
# 
