data_QJP # _chem_comp.id QJP _chem_comp.name "(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H23 N3 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 309.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QJP _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 6UVY _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 QJP O1 O1 O 0 1 N N N 25.177 56.063 84.992 1.625 1.677 1.100 O1 QJP 1 QJP C7 C1 C 0 1 N N R 24.128 54.917 86.786 0.293 0.727 -0.600 C7 QJP 2 QJP O2 O2 O 0 1 N N N 19.366 55.325 88.060 -4.573 1.554 -0.070 O2 QJP 3 QJP C6 C2 C 0 1 N N N 25.249 55.620 86.137 1.586 0.930 0.145 C6 QJP 4 QJP C1 C3 C 0 1 N N N 29.800 54.326 88.955 7.633 -0.316 -0.631 C1 QJP 5 QJP N1 N1 N 0 1 N N N 26.359 55.727 86.949 2.701 0.283 -0.249 N1 QJP 6 QJP C5 C4 C 0 1 N N N 27.606 56.262 86.448 3.958 0.481 0.476 C5 QJP 7 QJP C4 C5 C 0 1 N N R 28.637 56.165 87.535 5.058 -0.364 -0.171 C4 QJP 8 QJP C3 C6 C 0 1 N N N 30.069 56.087 87.076 5.683 -1.476 0.673 C3 QJP 9 QJP C2 C7 C 0 1 N N R 29.384 54.867 87.615 6.480 -0.206 0.370 C2 QJP 10 QJP C11 C8 C 0 1 N N N 22.480 54.837 89.964 -2.470 -1.583 -0.868 C11 QJP 11 QJP C8 C9 C 0 1 N N N 23.219 54.029 85.973 -0.250 1.907 -1.409 C8 QJP 12 QJP C14 C10 C 0 1 N N N 19.909 56.520 88.666 -4.384 0.529 0.922 C14 QJP 13 QJP C15 C11 C 0 1 N N N 20.328 54.763 87.153 -3.357 1.758 -0.800 C15 QJP 14 QJP C12 C12 C 0 1 N N N 22.305 57.411 88.901 -2.411 -0.814 1.756 C12 QJP 15 QJP C9 C13 C 0 1 N N R 22.692 55.325 86.518 -0.936 1.492 -0.105 C9 QJP 16 QJP C13 C14 C 0 1 N N S 21.281 56.716 88.029 -2.865 0.515 1.186 C13 QJP 17 QJP C10 C15 C 0 1 N N R 21.667 55.314 87.610 -2.294 0.794 -0.211 C10 QJP 18 QJP N2 N2 N 0 1 N N N 22.057 54.473 88.762 -2.203 -0.353 -1.082 N2 QJP 19 QJP N3 N3 N 0 1 N N N 22.803 53.923 90.883 -2.309 -2.482 -1.898 N3 QJP 20 QJP S1 S1 S 0 1 N N N 22.621 56.487 90.423 -3.036 -2.177 0.690 S1 QJP 21 QJP H1 H1 H 0 1 N N N 24.321 54.565 87.810 0.134 -0.274 -1.002 H1 QJP 22 QJP H2 H2 H 0 1 N N N 29.200 53.436 89.194 7.528 0.455 -1.393 H2 QJP 23 QJP H3 H3 H 0 1 N N N 30.865 54.052 88.925 8.581 -0.184 -0.109 H3 QJP 24 QJP H4 H4 H 0 1 N N N 29.640 55.094 89.726 7.612 -1.299 -1.102 H4 QJP 25 QJP H5 H5 H 0 1 N N N 26.300 55.429 87.902 2.670 -0.315 -1.013 H5 QJP 26 QJP H6 H6 H 0 1 N N N 27.934 55.682 85.573 4.238 1.533 0.437 H6 QJP 27 QJP H7 H7 H 0 1 N N N 27.469 57.315 86.160 3.831 0.177 1.515 H7 QJP 28 QJP H8 H8 H 0 1 N N N 28.434 56.695 88.477 4.943 -0.546 -1.240 H8 QJP 29 QJP H9 H9 H 0 1 N N N 30.308 56.156 86.004 5.311 -1.606 1.689 H9 QJP 30 QJP H10 H10 H 0 1 N N N 30.862 56.577 87.661 5.980 -2.391 0.159 H10 QJP 31 QJP H11 H11 H 0 1 N N N 29.103 54.111 86.867 6.633 0.500 1.186 H11 QJP 32 QJP H12 H12 H 0 1 N N N 22.867 53.074 86.391 0.328 2.830 -1.401 H12 QJP 33 QJP H13 H13 H 0 1 N N N 23.386 53.916 84.892 -0.766 1.682 -2.342 H13 QJP 34 QJP H14 H14 H 0 1 N N N 20.006 56.389 89.754 -4.926 0.779 1.834 H14 QJP 35 QJP H15 H15 H 0 1 N N N 19.262 57.385 88.457 -4.714 -0.436 0.537 H15 QJP 36 QJP H16 H16 H 0 1 N N N 20.114 55.075 86.120 -3.516 1.534 -1.855 H16 QJP 37 QJP H17 H17 H 0 1 N N N 20.321 53.665 87.213 -3.024 2.790 -0.685 H17 QJP 38 QJP H18 H18 H 0 1 N N N 23.246 57.506 88.339 -1.322 -0.844 1.782 H18 QJP 39 QJP H19 H19 H 0 1 N N N 21.931 58.412 89.162 -2.801 -0.936 2.766 H19 QJP 40 QJP H20 H20 H 0 1 N N N 22.573 56.127 85.775 -0.809 2.143 0.760 H20 QJP 41 QJP H21 H21 H 0 1 N N N 21.147 57.318 87.118 -2.600 1.321 1.870 H21 QJP 42 QJP H22 H22 H 0 1 N N N 22.727 52.949 90.668 -2.506 -3.421 -1.757 H22 QJP 43 QJP H23 H23 H 0 1 N N N 23.121 54.212 91.786 -1.998 -2.176 -2.764 H23 QJP 44 # # 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 QJP O1 C6 DOUB N N 1 QJP C8 C9 SING N N 2 QJP C8 C7 SING N N 3 QJP C6 C7 SING N N 4 QJP C6 N1 SING N N 5 QJP C5 N1 SING N N 6 QJP C5 C4 SING N N 7 QJP C9 C7 SING N N 8 QJP C9 C10 SING N N 9 QJP C3 C4 SING N N 10 QJP C3 C2 SING N N 11 QJP C15 C10 SING N N 12 QJP C15 O2 SING N N 13 QJP C4 C2 SING N N 14 QJP C10 C13 SING N N 15 QJP C10 N2 SING N N 16 QJP C2 C1 SING N N 17 QJP C13 C14 SING N N 18 QJP C13 C12 SING N N 19 QJP O2 C14 SING N N 20 QJP N2 C11 DOUB N N 21 QJP C12 S1 SING N N 22 QJP C11 S1 SING N N 23 QJP C11 N3 SING N N 24 QJP C7 H1 SING N N 25 QJP C1 H2 SING N N 26 QJP C1 H3 SING N N 27 QJP C1 H4 SING N N 28 QJP N1 H5 SING N N 29 QJP C5 H6 SING N N 30 QJP C5 H7 SING N N 31 QJP C4 H8 SING N N 32 QJP C3 H9 SING N N 33 QJP C3 H10 SING N N 34 QJP C2 H11 SING N N 35 QJP C8 H12 SING N N 36 QJP C8 H13 SING N N 37 QJP C14 H14 SING N N 38 QJP C14 H15 SING N N 39 QJP C15 H16 SING N N 40 QJP C15 H17 SING N N 41 QJP C12 H18 SING N N 42 QJP C12 H19 SING N N 43 QJP C9 H20 SING N N 44 QJP C13 H21 SING N N 45 QJP N3 H22 SING N N 46 QJP N3 H23 SING N N 47 # # 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 QJP SMILES ACDLabs 12.01 "O=C(C1CC1C32COCC3CSC(N)=N2)NCC4C(C)C4" QJP InChI InChI 1.03 "InChI=1S/C15H23N3O2S/c1-8-2-9(8)4-17-13(19)11-3-12(11)15-7-20-5-10(15)6-21-14(16)18-15/h8-12H,2-7H2,1H3,(H2,16,18)(H,17,19)/t8-,9+,10+,11-,12-,15+/m1/s1" QJP InChIKey InChI 1.03 FKPBYKKZZCOMKI-MIDHOLSSSA-N QJP SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1C[C@H]1CNC(=O)[C@@H]2C[C@H]2[C@]34COC[C@H]3CSC(=N4)N" QJP SMILES CACTVS 3.385 "C[CH]1C[CH]1CNC(=O)[CH]2C[CH]2[C]34COC[CH]3CSC(=N4)N" QJP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1C[C@H]1CNC(=O)[C@@H]2C[C@H]2[C@]34COC[C@H]3CSC(=N4)N" QJP SMILES "OpenEye OEToolkits" 2.0.7 "CC1CC1CNC(=O)C2CC2C34COCC3CSC(=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 QJP "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide" QJP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{R})-2-[(4~{a}~{S},7~{a}~{R})-2-azanyl-4,4~{a},5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7~{a}-yl]-~{N}-[[(1~{R},2~{R})-2-methylcyclopropyl]methyl]cyclopropane-1-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 QJP "Create component" 2019-11-05 RCSB QJP "Initial release" 2019-12-11 RCSB ##