data_QWY # _chem_comp.id QWY _chem_comp.name "3-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 N5 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-09 _chem_comp.pdbx_modified_date 2020-07-10 _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 421.538 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QWY _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 6VG5 _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 QWY CAD C1 C 0 1 Y N N 16.944 3.457 38.980 -7.212 1.308 0.104 CAD QWY 1 QWY CAC C2 C 0 1 Y N N 17.032 3.906 40.296 -8.587 1.408 0.150 CAC QWY 2 QWY CAT C3 C 0 1 Y N N 17.358 5.230 40.569 -9.366 0.265 0.200 CAT QWY 3 QWY CAU C4 C 0 1 Y N N 17.597 6.107 39.521 -8.772 -0.984 0.204 CAU QWY 4 QWY CAV C5 C 0 1 Y N N 17.508 5.656 38.206 -7.398 -1.098 0.158 CAV QWY 5 QWY CAE C6 C 0 1 Y N N 17.178 4.334 37.927 -6.607 0.050 0.102 CAE QWY 6 QWY CAF C7 C 0 1 Y N N 17.106 3.925 36.650 -5.134 -0.064 0.053 CAF QWY 7 QWY SAW S1 S 0 1 Y N N 16.845 4.922 35.320 -3.989 1.277 -0.020 SAW QWY 8 QWY NAG N1 N 0 1 Y N N 17.242 2.652 36.238 -4.449 -1.173 0.062 NAG QWY 9 QWY NAH N2 N 0 1 Y N N 17.151 2.476 35.029 -3.192 -1.087 0.014 NAH QWY 10 QWY CAI C8 C 0 1 Y N N 16.924 3.582 34.288 -2.668 0.106 -0.038 CAI QWY 11 QWY NAJ N3 N 0 1 N N N 16.812 3.578 32.941 -1.314 0.402 -0.095 NAJ QWY 12 QWY CAK C9 C 0 1 N N N 16.521 4.727 32.281 -0.406 -0.594 -0.100 CAK QWY 13 QWY OAA O1 O 0 1 N N N 16.339 5.788 32.874 -0.774 -1.754 -0.054 OAA QWY 14 QWY CAL C10 C 0 1 Y N N 16.496 4.667 30.918 0.977 -0.292 -0.158 CAL QWY 15 QWY SAX S2 S 0 1 Y N N 16.741 3.302 29.972 1.636 1.330 -0.227 SAX QWY 16 QWY CAY C11 C 0 1 Y N N 16.571 4.104 28.494 3.293 0.740 -0.272 CAY QWY 17 QWY NAZ N4 N 0 1 Y N N 16.641 3.631 27.228 4.441 1.419 -0.341 NAZ QWY 18 QWY CBA C12 C 0 1 Y N N 16.475 4.433 26.172 5.610 0.813 -0.376 CBA QWY 19 QWY CBB C13 C 0 1 N N N 16.579 3.778 24.939 6.873 1.649 -0.457 CBB QWY 20 QWY CBC C14 C 0 1 N N N 17.698 4.387 24.119 7.606 1.552 0.883 CBC QWY 21 QWY CAS C15 C 0 1 N N N 17.197 5.638 23.449 8.504 0.332 0.924 CAS QWY 22 QWY CAR C16 C 0 1 N N N 17.231 6.796 24.451 7.763 -0.991 0.946 CAR QWY 23 QWY CAQ C17 C 0 1 N N N 16.034 6.745 25.408 7.049 -1.239 -0.386 CAQ QWY 24 QWY CAP C18 C 0 1 Y N N 16.231 5.769 26.389 5.697 -0.559 -0.339 CAP QWY 25 QWY CAO C19 C 0 1 Y N N 16.162 6.240 27.703 4.553 -1.322 -0.265 CAO QWY 26 QWY CAN C20 C 0 1 Y N N 16.333 5.413 28.751 3.305 -0.659 -0.232 CAN QWY 27 QWY CAM C21 C 0 1 Y N N 16.296 5.716 30.092 1.966 -1.220 -0.162 CAM QWY 28 QWY NAB N5 N 0 1 N N N 16.074 6.950 30.538 1.721 -2.585 -0.113 NAB QWY 29 QWY H1 H1 H 0 1 N N N 16.694 2.426 38.778 -6.606 2.201 0.065 H1 QWY 30 QWY H2 H2 H 0 1 N N N 16.846 3.221 41.110 -9.057 2.380 0.148 H2 QWY 31 QWY H3 H3 H 0 1 N N N 17.425 5.573 41.591 -10.442 0.349 0.236 H3 QWY 32 QWY H4 H4 H 0 1 N N N 17.851 7.137 39.724 -9.385 -1.872 0.242 H4 QWY 33 QWY H5 H5 H 0 1 N N N 17.698 6.341 37.393 -6.935 -2.074 0.162 H5 QWY 34 QWY H6 H6 H 0 1 N N N 16.944 2.728 32.431 -1.020 1.326 -0.132 H6 QWY 35 QWY H7 H7 H 0 1 N N N 15.630 3.880 24.392 7.513 1.269 -1.253 H7 QWY 36 QWY H8 H8 H 0 1 N N N 16.792 2.712 25.110 6.612 2.687 -0.661 H8 QWY 37 QWY H9 H9 H 0 1 N N N 18.028 3.667 23.355 8.211 2.447 1.025 H9 QWY 38 QWY H10 H10 H 0 1 N N N 18.543 4.636 24.778 6.873 1.484 1.687 H10 QWY 39 QWY H11 H11 H 0 1 N N N 17.840 5.877 22.589 9.153 0.350 0.049 H11 QWY 40 QWY H12 H12 H 0 1 N N N 16.165 5.481 23.103 9.129 0.392 1.815 H12 QWY 41 QWY H13 H13 H 0 1 N N N 18.160 6.735 25.037 8.474 -1.797 1.127 H13 QWY 42 QWY H14 H14 H 0 1 N N N 17.207 7.747 23.899 7.027 -0.977 1.750 H14 QWY 43 QWY H15 H15 H 0 1 N N N 15.916 7.726 25.892 7.641 -0.823 -1.201 H15 QWY 44 QWY H16 H16 H 0 1 N N N 15.125 6.506 24.837 6.916 -2.310 -0.536 H16 QWY 45 QWY H17 H17 H 0 1 N N N 15.968 7.287 27.881 4.608 -2.400 -0.233 H17 QWY 46 QWY H18 H18 H 0 1 N N N 16.088 6.951 31.538 2.462 -3.212 -0.126 H18 QWY 47 QWY H19 H19 H 0 1 N N N 16.786 7.562 30.194 0.809 -2.913 -0.067 H19 QWY 48 # # 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 QWY CAS CBC SING N N 1 QWY CAS CAR SING N N 2 QWY CBC CBB SING N N 3 QWY CAR CAQ SING N N 4 QWY CBB CBA SING N N 5 QWY CAQ CAP SING N N 6 QWY CBA CAP DOUB Y N 7 QWY CBA NAZ SING Y N 8 QWY CAP CAO SING Y N 9 QWY NAZ CAY DOUB Y N 10 QWY CAO CAN DOUB Y N 11 QWY CAY CAN SING Y N 12 QWY CAY SAX SING Y N 13 QWY CAN CAM SING Y N 14 QWY SAX CAL SING Y N 15 QWY CAM NAB SING N N 16 QWY CAM CAL DOUB Y N 17 QWY CAL CAK SING N N 18 QWY CAK OAA DOUB N N 19 QWY CAK NAJ SING N N 20 QWY NAJ CAI SING N N 21 QWY CAI NAH DOUB Y N 22 QWY CAI SAW SING Y N 23 QWY NAH NAG SING Y N 24 QWY SAW CAF SING Y N 25 QWY NAG CAF DOUB Y N 26 QWY CAF CAE SING N N 27 QWY CAE CAV DOUB Y N 28 QWY CAE CAD SING Y N 29 QWY CAV CAU SING Y N 30 QWY CAD CAC DOUB Y N 31 QWY CAU CAT DOUB Y N 32 QWY CAC CAT SING Y N 33 QWY CAD H1 SING N N 34 QWY CAC H2 SING N N 35 QWY CAT H3 SING N N 36 QWY CAU H4 SING N N 37 QWY CAV H5 SING N N 38 QWY NAJ H6 SING N N 39 QWY CBB H7 SING N N 40 QWY CBB H8 SING N N 41 QWY CBC H9 SING N N 42 QWY CBC H10 SING N N 43 QWY CAS H11 SING N N 44 QWY CAS H12 SING N N 45 QWY CAR H13 SING N N 46 QWY CAR H14 SING N N 47 QWY CAQ H15 SING N N 48 QWY CAQ H16 SING N N 49 QWY CAO H17 SING N N 50 QWY NAB H18 SING N N 51 QWY NAB H19 SING N N 52 # # 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 QWY SMILES ACDLabs 12.01 "c1ccccc1c2sc(nn2)NC(=O)c5sc3c(cc4c(n3)CCCCC4)c5N" QWY InChI InChI 1.03 "InChI=1S/C21H19N5OS2/c22-16-14-11-13-9-5-2-6-10-15(13)23-20(14)28-17(16)18(27)24-21-26-25-19(29-21)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10,22H2,(H,24,26,27)" QWY InChIKey InChI 1.03 FGRXYHXHXBKKAK-UHFFFAOYSA-N QWY SMILES_CANONICAL CACTVS 3.385 "Nc1c(sc2nc3CCCCCc3cc12)C(=O)Nc4sc(nn4)c5ccccc5" QWY SMILES CACTVS 3.385 "Nc1c(sc2nc3CCCCCc3cc12)C(=O)Nc4sc(nn4)c5ccccc5" QWY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nnc(s2)NC(=O)c3c(c4cc5c(nc4s3)CCCCC5)N" QWY SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nnc(s2)NC(=O)c3c(c4cc5c(nc4s3)CCCCC5)N" # # 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 QWY "SYSTEMATIC NAME" ACDLabs 12.01 "3-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide" QWY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-azanyl-~{N}-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-thia-2-azatricyclo[7.5.0.0^{3,7}]tetradeca-1(9),2,5,7-tetraene-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 QWY "Create component" 2020-01-09 RCSB QWY "Initial release" 2020-07-15 RCSB ##