data_8DS
# 
_chem_comp.id                                    8DS 
_chem_comp.name                                  "4-chloranyl-N-[2-(4-chlorophenyl)ethyl]thieno[2,3-c]pyridine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 Cl2 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                     2021-10-08 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        351.250 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8DS 
_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        7PWD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
8DS C2   C1  C  0 1 N N N 35.835 -4.020 52.845 -0.610 -0.453 0.010  C2   8DS 1  
8DS C4   C2  C  0 1 N N N 36.130 -6.413 52.214 1.789  -0.031 0.005  C4   8DS 2  
8DS C5   C3  C  0 1 N N N 35.035 -7.407 52.613 2.734  1.172  0.000  C5   8DS 3  
8DS C6   C4  C  0 1 Y N N 34.482 -7.050 53.966 4.162  0.690  -0.001 C6   8DS 4  
8DS C7   C5  C  0 1 Y N N 33.196 -6.528 54.094 4.815  0.465  -1.199 C7   8DS 5  
8DS C8   C6  C  0 1 Y N N 32.704 -6.209 55.355 6.124  0.023  -1.200 C8   8DS 6  
8DS C11  C7  C  0 1 Y N N 35.272 -7.254 55.093 4.820  0.477  1.196  C11  8DS 7  
8DS C15  C8  C  0 1 Y N N 34.515 -0.321 52.217 -4.191 1.270  -0.003 C15  8DS 8  
8DS C16  C9  C  0 1 Y N N 33.495 -1.254 52.005 -4.317 -0.127 -0.001 C16  8DS 9  
8DS C17  C10 C  0 1 Y N N 33.905 -2.572 52.222 -3.078 -0.781 0.003  C17  8DS 10 
8DS C18  C11 C  0 1 Y N N 32.232 -0.756 51.613 -5.630 -0.663 -0.003 C18  8DS 11 
8DS O1   O1  O  0 1 N N N 36.663 -4.089 53.732 -0.371 -1.645 0.013  O1   8DS 12 
8DS N3   N1  N  0 1 N N N 35.531 -5.083 52.054 0.402  0.438  0.006  N3   8DS 13 
8DS C9   C12 C  0 1 Y N N 33.505 -6.413 56.482 6.782  -0.195 -0.003 C9   8DS 14 
8DS C10  C13 C  0 1 Y N N 34.786 -6.936 56.353 6.130  0.035  1.196  C10  8DS 15 
8DS CL12 CL1 CL 0 0 N N N 32.930 -6.019 58.065 8.427  -0.750 -0.004 CL12 8DS 16 
8DS C13  C14 C  0 1 Y N N 35.181 -2.726 52.586 -2.005 0.019  0.005  C13  8DS 17 
8DS S14  S1  S  0 1 Y N N 35.976 -1.169 52.691 -2.488 1.706  0.001  S14  8DS 18 
8DS CL19 CL2 CL 0 0 N N N 30.955 -1.889 51.356 -5.876 -2.381 -0.001 CL19 8DS 19 
8DS C20  C15 C  0 1 Y N N 32.047 0.589  51.452 -6.695 0.185  -0.007 C20  8DS 20 
8DS N21  N2  N  0 1 Y N N 33.040 1.450  51.655 -6.536 1.498  -0.009 N21  8DS 21 
8DS C22  C16 C  0 1 Y N N 34.238 1.039  52.031 -5.346 2.056  -0.002 C22  8DS 22 
8DS H1   H1  H  0 1 N N N 36.587 -6.729 51.264 1.968  -0.637 -0.883 H1   8DS 23 
8DS H2   H2  H  0 1 N N N 36.901 -6.379 52.998 1.971  -0.632 0.896  H2   8DS 24 
8DS H3   H3  H  0 1 N N N 34.226 -7.375 51.869 2.553  1.773  -0.891 H3   8DS 25 
8DS H4   H4  H  0 1 N N N 35.460 -8.421 52.649 2.556  1.778  0.889  H4   8DS 26 
8DS H5   H5  H  0 1 N N N 32.584 -6.372 53.218 4.301  0.635  -2.133 H5   8DS 27 
8DS H6   H6  H  0 1 N N N 31.708 -5.806 55.463 6.634  -0.153 -2.136 H6   8DS 28 
8DS H7   H7  H  0 1 N N N 36.267 -7.661 54.987 4.312  0.657  2.132  H7   8DS 29 
8DS H8   H8  H  0 1 N N N 33.235 -3.411 52.103 -2.994 -1.858 0.005  H8   8DS 30 
8DS H9   H9  H  0 1 N N N 34.862 -4.951 51.322 0.211  1.389  0.004  H9   8DS 31 
8DS H10  H10 H  0 1 N N N 35.399 -7.094 57.228 6.644  -0.131 2.131  H10  8DS 32 
8DS H11  H11 H  0 1 N N N 31.077 0.959  51.155 -7.695 -0.225 -0.009 H11  8DS 33 
8DS H12  H12 H  0 1 N N N 35.019 1.766  52.198 -5.261 3.132  -0.004 H12  8DS 34 
# 
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 
8DS CL19 C18  SING N N 1  
8DS C20  C18  DOUB Y N 2  
8DS C20  N21  SING Y N 3  
8DS C18  C16  SING Y N 4  
8DS N21  C22  DOUB Y N 5  
8DS C16  C15  DOUB Y N 6  
8DS C16  C17  SING Y N 7  
8DS C22  C15  SING Y N 8  
8DS N3   C4   SING N N 9  
8DS N3   C2   SING N N 10 
8DS C4   C5   SING N N 11 
8DS C15  S14  SING Y N 12 
8DS C17  C13  DOUB Y N 13 
8DS C13  S14  SING Y N 14 
8DS C13  C2   SING N N 15 
8DS C5   C6   SING N N 16 
8DS C2   O1   DOUB N N 17 
8DS C6   C7   DOUB Y N 18 
8DS C6   C11  SING Y N 19 
8DS C7   C8   SING Y N 20 
8DS C11  C10  DOUB Y N 21 
8DS C8   C9   DOUB Y N 22 
8DS C10  C9   SING Y N 23 
8DS C9   CL12 SING N N 24 
8DS C4   H1   SING N N 25 
8DS C4   H2   SING N N 26 
8DS C5   H3   SING N N 27 
8DS C5   H4   SING N N 28 
8DS C7   H5   SING N N 29 
8DS C8   H6   SING N N 30 
8DS C11  H7   SING N N 31 
8DS C17  H8   SING N N 32 
8DS N3   H9   SING N N 33 
8DS C10  H10  SING N N 34 
8DS C20  H11  SING N N 35 
8DS C22  H12  SING N N 36 
# 
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 
8DS InChI            InChI                1.06  "InChI=1S/C16H12Cl2N2OS/c17-11-3-1-10(2-4-11)5-6-20-16(21)14-7-12-13(18)8-19-9-15(12)22-14/h1-4,7-9H,5-6H2,(H,20,21)" 
8DS InChIKey         InChI                1.06  QRJZINDCUNBUGT-UHFFFAOYSA-N                                                                                           
8DS SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(CCNC(=O)c2sc3cncc(Cl)c3c2)cc1"                                                                               
8DS SMILES           CACTVS               3.385 "Clc1ccc(CCNC(=O)c2sc3cncc(Cl)c3c2)cc1"                                                                               
8DS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCNC(=O)c2cc3c(s2)cncc3Cl)Cl"                                                                               
8DS SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCNC(=O)c2cc3c(s2)cncc3Cl)Cl"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           8DS 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4-chloranyl-~{N}-[2-(4-chlorophenyl)ethyl]thieno[2,3-c]pyridine-2-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 
8DS "Create component"  2021-10-08 PDBE 
8DS "Initial release"   2021-10-20 RCSB 
8DS "Modify descriptor" 2022-08-22 RCSB 
# 
