data_8XY # _chem_comp.id 8XY _chem_comp.name "6-bromo-N-(1H-indol-4-yl)-1-benzothiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H11 Br 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 2017-03-18 _chem_comp.pdbx_modified_date 2020-03-27 _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 371.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8XY _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 5V2E _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 8XY C4 C1 C 0 1 Y N N -43.726 15.533 40.908 -3.120 -2.014 -0.491 C4 8XY 1 8XY C5 C2 C 0 1 Y N N -45.164 15.557 40.864 -1.929 -1.277 -0.284 C5 8XY 2 8XY C6 C3 C 0 1 Y N N -46.122 15.928 41.844 -0.597 -1.715 -0.367 C6 8XY 3 8XY C7 C4 C 0 1 Y N N -47.400 15.835 41.431 0.332 -0.786 -0.118 C7 8XY 4 8XY C10 C5 C 0 1 Y N N -45.052 14.770 38.555 -3.288 0.676 0.172 C10 8XY 5 8XY C15 C6 C 0 1 Y N N -50.531 18.176 43.420 4.465 -1.535 0.528 C15 8XY 6 8XY C17 C7 C 0 1 Y N N -51.756 18.468 45.479 6.743 -0.785 0.378 C17 8XY 7 8XY C21 C8 C 0 1 Y N N -49.605 16.384 47.562 6.054 2.661 -0.499 C21 8XY 8 8XY C22 C9 C 0 1 Y N N -48.961 16.266 46.374 4.807 2.172 -0.396 C22 8XY 9 8XY BR1 BR1 BR 0 0 N N N -42.864 14.277 36.944 -6.126 0.748 0.127 BR1 8XY 10 8XY C2 C10 C 0 1 Y N N -43.695 14.797 38.598 -4.427 -0.065 -0.040 C2 8XY 11 8XY C3 C11 C 0 1 Y N N -43.014 15.174 39.772 -4.333 -1.412 -0.372 C3 8XY 12 8XY S8 S1 S 0 1 Y N N -47.509 15.262 39.787 -0.417 0.757 0.249 S8 8XY 13 8XY C9 C12 C 0 1 Y N N -45.784 15.165 39.671 -2.029 0.079 0.050 C9 8XY 14 8XY C11 C13 C 0 1 N N N -48.611 16.226 42.127 1.781 -1.025 -0.148 C11 8XY 15 8XY O12 O1 O 0 1 N N N -49.666 16.139 41.515 2.210 -2.133 -0.414 O12 8XY 16 8XY N13 N1 N 0 1 N N N -48.516 16.812 43.353 2.636 -0.018 0.118 N13 8XY 17 8XY C14 C14 C 0 1 Y N N -49.612 17.330 44.054 4.008 -0.270 0.204 C14 8XY 18 8XY C16 C15 C 0 1 Y N N -51.619 18.734 44.127 5.826 -1.786 0.614 C16 8XY 19 8XY C18 C16 C 0 1 Y N N -50.831 17.639 46.132 6.309 0.496 0.050 C18 8XY 20 8XY N19 N2 N 0 1 Y N N -50.710 17.188 47.428 6.964 1.673 -0.235 N19 8XY 21 8XY C23 C17 C 0 1 Y N N -49.744 17.073 45.422 4.931 0.757 -0.039 C23 8XY 22 8XY H1 H1 H 0 1 N N N -43.205 15.792 41.818 -3.065 -3.061 -0.750 H1 8XY 23 8XY H2 H2 H 0 1 N N N -45.849 16.257 42.836 -0.341 -2.734 -0.614 H2 8XY 24 8XY H3 H3 H 0 1 N N N -45.560 14.444 37.660 -3.366 1.722 0.429 H3 8XY 25 8XY H4 H4 H 0 1 N N N -50.405 18.406 42.372 3.758 -2.329 0.720 H4 8XY 26 8XY H5 H5 H 0 1 N N N -52.577 18.900 46.032 7.800 -0.995 0.448 H5 8XY 27 8XY H6 H6 H 0 1 N N N -49.293 15.913 48.482 6.301 3.681 -0.751 H6 8XY 28 8XY H7 H7 H 0 1 N N N -48.064 15.700 46.169 3.888 2.718 -0.549 H7 8XY 29 8XY H8 H8 H 0 1 N N N -41.934 15.184 39.788 -5.233 -1.986 -0.537 H8 8XY 30 8XY H9 H9 H 0 1 N N N -47.612 16.876 43.776 2.299 0.882 0.250 H9 8XY 31 8XY H10 H10 H 0 1 N N N -52.336 19.361 43.619 6.171 -2.777 0.868 H10 8XY 32 8XY H11 H11 H 0 1 N N N -51.341 17.415 48.170 7.928 1.785 -0.249 H11 8XY 33 # # 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 8XY BR1 C2 SING N N 1 8XY C10 C2 DOUB Y N 2 8XY C10 C9 SING Y N 3 8XY C2 C3 SING Y N 4 8XY C9 S8 SING Y N 5 8XY C9 C5 DOUB Y N 6 8XY C3 C4 DOUB Y N 7 8XY S8 C7 SING Y N 8 8XY C5 C4 SING Y N 9 8XY C5 C6 SING Y N 10 8XY C7 C6 DOUB Y N 11 8XY C7 C11 SING N N 12 8XY O12 C11 DOUB N N 13 8XY C11 N13 SING N N 14 8XY N13 C14 SING N N 15 8XY C15 C14 DOUB Y N 16 8XY C15 C16 SING Y N 17 8XY C14 C23 SING Y N 18 8XY C16 C17 DOUB Y N 19 8XY C23 C18 DOUB Y N 20 8XY C23 C22 SING Y N 21 8XY C17 C18 SING Y N 22 8XY C18 N19 SING Y N 23 8XY C22 C21 DOUB Y N 24 8XY N19 C21 SING Y N 25 8XY C4 H1 SING N N 26 8XY C6 H2 SING N N 27 8XY C10 H3 SING N N 28 8XY C15 H4 SING N N 29 8XY C17 H5 SING N N 30 8XY C21 H6 SING N N 31 8XY C22 H7 SING N N 32 8XY C3 H8 SING N N 33 8XY N13 H9 SING N N 34 8XY C16 H10 SING N N 35 8XY N19 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 8XY SMILES ACDLabs 12.01 "c4c3cc(C(Nc1cccc2nccc12)=O)sc3cc(Br)c4" 8XY InChI InChI 1.03 "InChI=1S/C17H11BrN2OS/c18-11-5-4-10-8-16(22-15(10)9-11)17(21)20-14-3-1-2-13-12(14)6-7-19-13/h1-9,19H,(H,20,21)" 8XY InChIKey InChI 1.03 REBSMDZUSJUELV-UHFFFAOYSA-N 8XY SMILES_CANONICAL CACTVS 3.385 "Brc1ccc2cc(sc2c1)C(=O)Nc3cccc4[nH]ccc34" 8XY SMILES CACTVS 3.385 "Brc1ccc2cc(sc2c1)C(=O)Nc3cccc4[nH]ccc34" 8XY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc[nH]2)c(c1)NC(=O)c3cc4ccc(cc4s3)Br" 8XY SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc[nH]2)c(c1)NC(=O)c3cc4ccc(cc4s3)Br" # # 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 8XY "SYSTEMATIC NAME" ACDLabs 12.01 "6-bromo-N-(1H-indol-4-yl)-1-benzothiophene-2-carboxamide" 8XY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-bromanyl-~{N}-(1~{H}-indol-4-yl)-1-benzothiophene-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 8XY "Create component" 2017-03-18 RCSB 8XY "Initial release" 2020-04-01 RCSB ##