data_GQW # _chem_comp.id GQW _chem_comp.name "~{N}-[2-chloranyl-5-(oxidanylcarbamoyl)phenyl]-1-benzothiophene-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 Cl N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-04 _chem_comp.pdbx_modified_date 2018-10-26 _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 346.788 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GQW _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 6HTI _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 GQW C1 C1 C 0 1 Y N N 45.614 33.596 85.480 -3.224 -0.371 0.100 C1 GQW 1 GQW C2 C2 C 0 1 Y N N 45.188 33.912 84.191 -4.069 0.704 -0.184 C2 GQW 2 GQW C3 C3 C 0 1 Y N N 44.334 34.981 83.981 -3.545 1.970 -0.343 C3 GQW 3 GQW C4 C4 C 0 1 Y N N 43.907 35.741 85.057 -2.183 2.180 -0.221 C4 GQW 4 GQW C5 C5 C 0 1 Y N N 44.326 35.452 86.362 -1.333 1.115 0.061 C5 GQW 5 GQW C6 C6 C 0 1 N N N 43.964 37.664 87.646 0.908 0.324 -0.048 C6 GQW 6 GQW C7 C7 C 0 1 Y N N 43.603 38.051 89.047 2.349 0.516 0.197 C7 GQW 7 GQW N1 N1 N 0 1 N N N 44.166 36.344 87.452 0.044 1.332 0.183 N1 GQW 8 GQW C8 C8 C 0 1 Y N N 42.414 37.567 89.588 2.817 1.739 0.667 C8 GQW 9 GQW N N2 N 0 1 N N N 46.679 31.462 85.105 -5.112 -1.929 0.156 N GQW 10 GQW C C9 C 0 1 N N N 46.595 32.540 85.873 -3.784 -1.729 0.270 C GQW 11 GQW O O1 O 0 1 N N N 47.261 32.663 86.899 -3.046 -2.664 0.513 O GQW 12 GQW C10 C10 C 0 1 Y N N 42.806 38.805 91.613 5.062 0.901 0.667 C10 GQW 13 GQW C11 C11 C 0 1 Y N N 44.016 39.309 91.119 4.618 -0.352 0.196 C11 GQW 14 GQW C12 C12 C 0 1 Y N N 44.996 40.169 91.711 5.389 -1.549 -0.102 C12 GQW 15 GQW C13 C13 C 0 1 Y N N 46.057 40.376 90.905 4.679 -2.573 -0.532 C13 GQW 16 GQW C14 C14 C 0 1 Y N N 44.398 38.902 89.830 3.254 -0.542 -0.039 C14 GQW 17 GQW C15 C15 C 0 1 Y N N 45.159 34.355 86.554 -1.850 -0.161 0.217 C15 GQW 18 GQW C9 C16 C 0 1 Y N N 42.026 37.941 90.862 4.169 1.920 0.898 C9 GQW 19 GQW O1 O2 O 0 1 N N N 47.421 30.371 85.549 -5.648 -3.230 0.319 O1 GQW 20 GQW O2 O3 O 0 1 N N N 44.124 38.514 86.777 0.499 -0.745 -0.459 O2 GQW 21 GQW S S1 S 0 1 Y N N 45.942 39.562 89.393 2.973 -2.179 -0.617 S GQW 22 GQW CL CL1 CL 0 0 N N N 42.747 37.000 84.776 -1.532 3.776 -0.423 CL GQW 23 GQW H1 H1 H 0 1 N N N 45.526 33.320 83.353 -5.133 0.544 -0.280 H1 GQW 24 GQW H2 H2 H 0 1 N N N 44.002 35.221 82.982 -4.200 2.800 -0.563 H2 GQW 25 GQW H3 H3 H 0 1 N N N 44.217 35.857 88.324 0.377 2.208 0.433 H3 GQW 26 GQW H4 H4 H 0 1 N N N 41.793 36.898 89.011 2.125 2.547 0.852 H4 GQW 27 GQW H5 H5 H 0 1 N N N 46.216 31.433 84.219 -5.700 -1.183 -0.037 H5 GQW 28 GQW H6 H6 H 0 1 N N N 42.475 39.096 92.599 6.114 1.060 0.853 H6 GQW 29 GQW H7 H7 H 0 1 N N N 44.896 40.604 92.695 6.461 -1.595 0.018 H7 GQW 30 GQW H8 H8 H 0 1 N N N 46.899 40.994 91.182 5.096 -3.534 -0.798 H8 GQW 31 GQW H9 H9 H 0 1 N N N 45.459 34.087 87.556 -1.192 -0.990 0.433 H9 GQW 32 GQW H10 H10 H 0 1 N N N 41.106 37.556 91.275 4.527 2.871 1.262 H10 GQW 33 GQW H11 H11 H 0 1 N N N 47.836 30.585 86.376 -6.608 -3.275 0.220 H11 GQW 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 GQW C3 C2 DOUB Y N 1 GQW C3 C4 SING Y N 2 GQW C2 C1 SING Y N 3 GQW CL C4 SING N N 4 GQW C4 C5 DOUB Y N 5 GQW N O1 SING N N 6 GQW N C SING N N 7 GQW C1 C SING N N 8 GQW C1 C15 DOUB Y N 9 GQW C O DOUB N N 10 GQW C5 C15 SING Y N 11 GQW C5 N1 SING N N 12 GQW O2 C6 DOUB N N 13 GQW N1 C6 SING N N 14 GQW C6 C7 SING N N 15 GQW C7 C8 DOUB Y N 16 GQW C7 C14 SING Y N 17 GQW S C14 SING Y N 18 GQW S C13 SING Y N 19 GQW C8 C9 SING Y N 20 GQW C14 C11 DOUB Y N 21 GQW C9 C10 DOUB Y N 22 GQW C13 C12 DOUB Y N 23 GQW C11 C10 SING Y N 24 GQW C11 C12 SING Y N 25 GQW C2 H1 SING N N 26 GQW C3 H2 SING N N 27 GQW N1 H3 SING N N 28 GQW C8 H4 SING N N 29 GQW N H5 SING N N 30 GQW C10 H6 SING N N 31 GQW C12 H7 SING N N 32 GQW C13 H8 SING N N 33 GQW C15 H9 SING N N 34 GQW C9 H10 SING N N 35 GQW O1 H11 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 GQW InChI InChI 1.03 "InChI=1S/C16H11ClN2O3S/c17-12-5-4-10(15(20)19-22)8-13(12)18-16(21)11-3-1-2-9-6-7-23-14(9)11/h1-8,22H,(H,18,21)(H,19,20)" GQW InChIKey InChI 1.03 FRUVCGVXUWSDQY-UHFFFAOYSA-N GQW SMILES_CANONICAL CACTVS 3.385 "ONC(=O)c1ccc(Cl)c(NC(=O)c2cccc3ccsc23)c1" GQW SMILES CACTVS 3.385 "ONC(=O)c1ccc(Cl)c(NC(=O)c2cccc3ccsc23)c1" GQW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2ccsc2c(c1)C(=O)Nc3cc(ccc3Cl)C(=O)NO" GQW SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2ccsc2c(c1)C(=O)Nc3cc(ccc3Cl)C(=O)NO" # 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 GQW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-chloranyl-5-(oxidanylcarbamoyl)phenyl]-1-benzothiophene-7-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 GQW "Create component" 2018-10-04 EBI GQW "Initial release" 2018-10-31 RCSB #