data_OQ1 # _chem_comp.id OQ1 _chem_comp.name "(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 F2 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 2019-07-02 _chem_comp.pdbx_modified_date 2019-09-13 _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 268.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OQ1 _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 6PM9 _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 OQ1 C1 C1 C 0 1 N N S -0.425 -35.655 1.739 -1.909 -1.140 -0.235 C1 OQ1 1 OQ1 C2 C2 C 0 1 N N R -0.841 -36.313 0.423 -0.491 -1.694 -0.160 C2 OQ1 2 OQ1 C3 C3 C 0 1 N N R -0.147 -37.653 0.133 0.300 -1.085 0.985 C3 OQ1 3 OQ1 C4 C4 C 0 1 N N R 1.298 -37.578 0.551 0.013 0.389 1.230 C4 OQ1 4 OQ1 C5 C5 C 0 1 N N N 1.678 -35.238 3.223 -3.220 0.976 -0.531 C5 OQ1 5 OQ1 C11 C6 C 0 1 N N N 2.331 -36.972 -3.804 4.366 0.968 -0.564 C11 OQ1 6 OQ1 C9 C7 C 0 1 N N N 0.941 -37.537 -1.900 2.399 -0.234 0.298 C9 OQ1 7 OQ1 C12 C8 C 0 1 N N N 2.674 -37.639 -5.088 5.812 0.663 -0.959 C12 OQ1 8 OQ1 C C9 C 0 1 N N S 1.100 -35.642 1.884 -1.819 0.387 -0.354 C OQ1 9 OQ1 O O1 O 0 1 N N N 1.562 -36.977 1.807 -1.236 0.883 0.846 O OQ1 10 OQ1 O6 O2 O 0 1 N N N -2.245 -36.498 0.429 -0.556 -3.110 0.021 O6 OQ1 11 OQ1 O7 O3 O 0 1 N N N -0.958 -34.330 1.786 -2.576 -1.674 -1.380 O7 OQ1 12 OQ1 F F1 F 0 1 N N N 2.086 -33.939 3.224 -3.989 0.702 0.605 F OQ1 13 OQ1 N N1 N 0 1 N N N -0.182 -37.848 -1.323 1.728 -1.254 0.714 N OQ1 14 OQ1 S S1 S 0 1 N N N 2.233 -36.993 -0.851 1.372 1.209 0.332 S OQ1 15 OQ1 N10 N2 N 0 1 N N N 1.112 -37.507 -3.264 3.713 -0.263 -0.111 N10 OQ1 16 OQ1 F1 F2 F 0 1 N N N 0.870 -35.542 4.280 -3.125 2.361 -0.706 F1 OQ1 17 OQ1 H1 H1 H 0 1 N N N -0.842 -36.248 2.566 -2.458 -1.407 0.668 H1 OQ1 18 OQ1 H2 H2 H 0 1 N N N -0.575 -35.622 -0.391 0.023 -1.481 -1.097 H2 OQ1 19 OQ1 H3 H3 H 0 1 N N N -0.662 -38.471 0.658 0.068 -1.637 1.896 H3 OQ1 20 OQ1 H4 H4 H 0 1 N N N 1.625 -38.625 0.640 0.152 0.593 2.292 H4 OQ1 21 OQ1 H5 H5 H 0 1 N N N 2.584 -35.851 3.336 -3.693 0.531 -1.407 H5 OQ1 22 OQ1 H6 H6 H 0 1 N N N 3.147 -37.134 -3.084 4.356 1.702 0.242 H6 OQ1 23 OQ1 H7 H7 H 0 1 N N N 2.205 -35.893 -3.980 3.830 1.368 -1.425 H7 OQ1 24 OQ1 H8 H8 H 0 1 N N N 3.609 -37.215 -5.484 6.298 1.578 -1.296 H8 OQ1 25 OQ1 H9 H9 H 0 1 N N N 2.804 -38.718 -4.917 6.347 0.263 -0.097 H9 OQ1 26 OQ1 H10 H10 H 0 1 N N N 1.863 -37.478 -5.813 5.821 -0.071 -1.764 H10 OQ1 27 OQ1 H11 H11 H 0 1 N N N 1.539 -35.023 1.088 -1.196 0.655 -1.207 H11 OQ1 28 OQ1 H12 H12 H 0 1 N N N -2.673 -35.669 0.608 -1.013 -3.578 -0.691 H12 OQ1 29 OQ1 H13 H13 H 0 1 N N N -0.703 -33.915 2.602 -3.507 -1.420 -1.448 H13 OQ1 30 OQ1 H14 H14 H 0 1 N N N 0.397 -37.853 -3.872 4.206 -1.097 -0.099 H14 OQ1 31 # # 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 OQ1 C12 C11 SING N N 1 OQ1 C11 N10 SING N N 2 OQ1 N10 C9 SING N N 3 OQ1 C9 N DOUB N N 4 OQ1 C9 S SING N N 5 OQ1 N C3 SING N N 6 OQ1 S C4 SING N N 7 OQ1 C3 C2 SING N N 8 OQ1 C3 C4 SING N N 9 OQ1 C2 O6 SING N N 10 OQ1 C2 C1 SING N N 11 OQ1 C4 O SING N N 12 OQ1 C1 O7 SING N N 13 OQ1 C1 C SING N N 14 OQ1 O C SING N N 15 OQ1 C C5 SING N N 16 OQ1 C5 F SING N N 17 OQ1 C5 F1 SING N N 18 OQ1 C1 H1 SING N N 19 OQ1 C2 H2 SING N N 20 OQ1 C3 H3 SING N N 21 OQ1 C4 H4 SING N N 22 OQ1 C5 H5 SING N N 23 OQ1 C11 H6 SING N N 24 OQ1 C11 H7 SING N N 25 OQ1 C12 H8 SING N N 26 OQ1 C12 H9 SING N N 27 OQ1 C12 H10 SING N N 28 OQ1 C H11 SING N N 29 OQ1 O6 H12 SING N N 30 OQ1 O7 H13 SING N N 31 OQ1 N10 H14 SING N N 32 # # 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 OQ1 SMILES ACDLabs 12.01 "C1(O)C(C(F)F)OC2C(C1O)N=C(S2)NCC" OQ1 InChI InChI 1.03 "InChI=1S/C9H14F2N2O3S/c1-2-12-9-13-3-4(14)5(15)6(7(10)11)16-8(3)17-9/h3-8,14-15H,2H2,1H3,(H,12,13)/t3-,4-,5+,6+,8-/m1/s1" OQ1 InChIKey InChI 1.03 UDQTXCHQKHIQMH-KYGLGHNPSA-N OQ1 SMILES_CANONICAL CACTVS 3.385 "CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2S1)C(F)F" OQ1 SMILES CACTVS 3.385 "CCNC1=N[CH]2[CH](O)[CH](O)[CH](O[CH]2S1)C(F)F" OQ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)C(F)F)O)O" OQ1 SMILES "OpenEye OEToolkits" 2.0.7 "CCNC1=NC2C(C(C(OC2S1)C(F)F)O)O" # # 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 OQ1 "SYSTEMATIC NAME" ACDLabs 12.01 "(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol" OQ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{a}~{R},5~{S},6~{S},7~{R},7~{a}~{R})-5-[bis(fluoranyl)methyl]-2-(ethylamino)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]thiazole-6,7-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OQ1 "Create component" 2019-07-02 RCSB OQ1 "Initial release" 2019-09-18 RCSB ##