data_QJJ # _chem_comp.id QJJ _chem_comp.name "N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 F N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-05 _chem_comp.pdbx_modified_date 2019-12-06 _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 336.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QJJ _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 6UVP _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 QJJ C7 C1 C 0 1 N N N 49.440 51.404 77.906 2.394 0.727 0.406 C7 QJJ 1 QJJ C6 C2 C 0 1 N N N 51.456 50.631 82.036 -4.160 1.240 -0.027 C6 QJJ 2 QJJ C1 C3 C 0 1 Y N N 47.776 48.985 75.587 6.117 0.457 0.778 C1 QJJ 3 QJJ C5 C4 C 0 1 Y N N 48.690 50.845 76.759 3.803 0.339 0.171 C5 QJJ 4 QJJ C4 C5 C 0 1 Y N N 47.326 49.886 74.623 6.386 -0.398 -0.283 C4 QJJ 5 QJJ C3 C6 C 0 1 Y N N 47.591 51.234 74.780 5.338 -0.851 -1.074 C3 QJJ 6 QJJ C2 C7 C 0 1 Y N N 48.480 49.468 76.682 4.803 0.829 1.009 C2 QJJ 7 QJJ F22 F1 F 0 1 N N N 46.647 49.480 73.561 7.654 -0.784 -0.543 F22 QJJ 8 QJJ N16 N1 N 0 1 Y N N 48.262 51.725 75.833 4.101 -0.481 -0.830 N16 QJJ 9 QJJ O20 O1 O 0 1 N N N 49.896 50.653 78.740 2.114 1.474 1.323 O20 QJJ 10 QJJ N19 N2 N 0 1 N N N 49.566 52.779 77.940 1.421 0.257 -0.401 N19 QJJ 11 QJJ C14 C8 C 0 1 N N S 50.288 53.484 78.951 0.028 0.646 -0.172 C14 QJJ 12 QJJ C8 C9 C 0 1 N N N 49.956 54.755 79.650 -0.810 1.025 -1.395 C8 QJJ 13 QJJ C12 C10 C 0 1 N N S 49.918 53.447 80.401 -1.062 -0.302 -0.675 C12 QJJ 14 QJJ C15 C11 C 0 1 N N R 50.866 53.081 81.526 -2.338 -0.420 0.162 C15 QJJ 15 QJJ N17 N3 N 0 1 N N N 50.637 51.654 81.886 -2.980 0.866 0.285 N17 QJJ 16 QJJ C10 C12 C 0 1 N N N 50.587 53.885 82.798 -2.006 -0.929 1.589 C10 QJJ 17 QJJ O21 O2 O 0 1 N N N 51.733 53.680 83.621 -3.022 -1.870 1.957 O21 QJJ 18 QJJ C9 C13 C 0 1 N N N 52.817 53.873 82.720 -3.985 -1.992 0.895 C9 QJJ 19 QJJ C13 C14 C 0 1 N N S 52.363 53.419 81.333 -3.239 -1.535 -0.388 C13 QJJ 20 QJJ C11 C15 C 0 1 N N N 53.280 52.333 80.789 -4.200 -1.072 -1.446 C11 QJJ 21 QJJ S23 S1 S 0 1 N N N 53.177 50.765 81.721 -5.340 0.156 -0.756 S23 QJJ 22 QJJ N18 N4 N 0 1 N N N 50.991 49.447 82.437 -4.526 2.543 0.220 N18 QJJ 23 QJJ H1 H1 H 0 1 N N N 47.580 47.928 75.484 6.913 0.821 1.411 H1 QJJ 24 QJJ H2 H2 H 0 1 N N N 47.243 51.921 74.023 5.543 -1.516 -1.900 H2 QJJ 25 QJJ H3 H3 H 0 1 N N N 48.852 48.802 77.446 4.557 1.489 1.827 H3 QJJ 26 QJJ H4 H4 H 0 1 N N N 49.127 53.311 77.216 1.645 -0.338 -1.133 H4 QJJ 27 QJJ H5 H5 H 0 1 N N N 51.376 53.379 78.824 -0.163 1.186 0.756 H5 QJJ 28 QJJ H6 H6 H 0 1 N N N 50.747 55.489 79.863 -1.553 1.813 -1.271 H6 QJJ 29 QJJ H7 H7 H 0 1 N N N 49.020 55.283 79.417 -0.324 0.985 -2.369 H7 QJJ 30 QJJ H8 H8 H 0 1 N N N 48.894 53.084 80.574 -0.743 -1.215 -1.177 H8 QJJ 31 QJJ H9 H9 H 0 1 N N N 50.466 54.953 82.562 -1.031 -1.416 1.592 H9 QJJ 32 QJJ H10 H10 H 0 1 N N N 49.680 53.515 83.298 -2.005 -0.093 2.289 H10 QJJ 33 QJJ H11 H11 H 0 1 N N N 53.683 53.276 83.044 -4.316 -3.027 0.799 H11 QJJ 34 QJJ H12 H12 H 0 1 N N N 53.095 54.937 82.692 -4.838 -1.338 1.078 H12 QJJ 35 QJJ H13 H13 H 0 1 N N N 52.425 54.285 80.657 -2.626 -2.354 -0.766 H13 QJJ 36 QJJ H14 H14 H 0 1 N N N 53.005 52.136 79.742 -3.647 -0.601 -2.258 H14 QJJ 37 QJJ H15 H15 H 0 1 N N N 54.317 52.698 80.833 -4.754 -1.928 -1.832 H15 QJJ 38 QJJ H16 H16 H 0 1 N N N 51.617 48.675 82.548 -3.892 3.157 0.625 H16 QJJ 39 QJJ H17 H17 H 0 1 N N N 50.016 49.331 82.627 -5.417 2.849 -0.009 H17 QJJ 40 # # 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 QJJ F22 C4 SING N N 1 QJJ C4 C3 DOUB Y N 2 QJJ C4 C1 SING Y N 3 QJJ C3 N16 SING Y N 4 QJJ C1 C2 DOUB Y N 5 QJJ N16 C5 DOUB Y N 6 QJJ C2 C5 SING Y N 7 QJJ C5 C7 SING N N 8 QJJ C7 N19 SING N N 9 QJJ C7 O20 DOUB N N 10 QJJ N19 C14 SING N N 11 QJJ C14 C8 SING N N 12 QJJ C14 C12 SING N N 13 QJJ C8 C12 SING N N 14 QJJ C12 C15 SING N N 15 QJJ C11 C13 SING N N 16 QJJ C11 S23 SING N N 17 QJJ C13 C15 SING N N 18 QJJ C13 C9 SING N N 19 QJJ C15 N17 SING N N 20 QJJ C15 C10 SING N N 21 QJJ S23 C6 SING N N 22 QJJ N17 C6 DOUB N N 23 QJJ C6 N18 SING N N 24 QJJ C9 O21 SING N N 25 QJJ C10 O21 SING N N 26 QJJ C1 H1 SING N N 27 QJJ C3 H2 SING N N 28 QJJ C2 H3 SING N N 29 QJJ N19 H4 SING N N 30 QJJ C14 H5 SING N N 31 QJJ C8 H6 SING N N 32 QJJ C8 H7 SING N N 33 QJJ C12 H8 SING N N 34 QJJ C10 H9 SING N N 35 QJJ C10 H10 SING N N 36 QJJ C9 H11 SING N N 37 QJJ C9 H12 SING N N 38 QJJ C13 H13 SING N N 39 QJJ C11 H14 SING N N 40 QJJ C11 H15 SING N N 41 QJJ N18 H16 SING N N 42 QJJ N18 H17 SING N N 43 # # 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 QJJ SMILES ACDLabs 12.01 "C(NC1CC1C32N=C(N)SCC2COC3)(=O)c4ccc(cn4)F" QJJ InChI InChI 1.03 "InChI=1S/C15H17FN4O2S/c16-9-1-2-11(18-4-9)13(21)19-12-3-10(12)15-7-22-5-8(15)6-23-14(17)20-15/h1-2,4,8,10,12H,3,5-7H2,(H2,17,20)(H,19,21)/t8-,10-,12-,15-/m0/s1" QJJ InChIKey InChI 1.03 OWWIYTVWTQBRDL-FGAILIKWSA-N QJJ SMILES_CANONICAL CACTVS 3.385 "NC1=N[C@]2(COC[C@H]2CS1)[C@H]3C[C@@H]3NC(=O)c4ccc(F)cn4" QJJ SMILES CACTVS 3.385 "NC1=N[C]2(COC[CH]2CS1)[CH]3C[CH]3NC(=O)c4ccc(F)cn4" QJJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1F)C(=O)N[C@H]2C[C@@H]2[C@]34COC[C@H]3CSC(=N4)N" QJJ SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1F)C(=O)NC2CC2C34COCC3CSC(=N4)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 QJJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide" QJJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{S},2~{S})-2-[(4~{a}~{S},7~{a}~{R})-2-azanyl-4,4~{a},5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7~{a}-yl]cyclopropyl]-5-fluoranyl-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 QJJ "Create component" 2019-11-05 RCSB QJJ "Initial release" 2019-12-11 RCSB ##