data_QJM # _chem_comp.id QJM _chem_comp.name "N-{(1R,2R)-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 QJM _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 QJM C8 C1 C 0 1 N N N 48.582 46.504 107.473 0.824 1.570 1.959 C8 QJM 1 QJM C9 C2 C 0 1 N N N 50.799 44.413 111.515 4.384 0.998 -1.485 C9 QJM 2 QJM C7 C3 C 0 1 N N N 51.163 44.430 105.434 -2.015 -0.386 0.652 C7 QJM 3 QJM C6 C4 C 0 1 N N N 48.467 42.890 109.429 3.257 -1.410 0.556 C6 QJM 4 QJM C5 C5 C 0 1 Y N N 51.958 44.650 104.186 -3.426 -0.215 0.237 C5 QJM 5 QJM C4 C6 C 0 1 Y N N 53.303 45.166 101.850 -6.017 0.131 -0.530 C4 QJM 6 QJM C3 C7 C 0 1 Y N N 52.176 45.867 102.203 -5.104 1.177 -0.516 C3 QJM 7 QJM C2 C8 C 0 1 Y N N 53.090 43.886 103.910 -4.288 -1.310 0.254 C2 QJM 8 QJM C1 C9 C 0 1 Y N N 53.756 44.165 102.716 -5.605 -1.136 -0.135 C1 QJM 9 QJM F22 F1 F 0 1 N N N 53.917 45.464 100.697 -7.294 0.344 -0.917 F22 QJM 10 QJM N16 N1 N 0 1 Y N N 51.517 45.619 103.347 -3.859 0.981 -0.141 N16 QJM 11 QJM O20 O1 O 0 1 N N N 51.409 43.462 106.125 -1.613 -1.478 1.004 O20 QJM 12 QJM N19 N2 N 0 1 N N N 50.160 45.361 105.707 -1.176 0.668 0.638 N19 QJM 13 QJM C14 C10 C 0 1 N N R 49.271 45.337 106.843 0.221 0.499 1.048 C14 QJM 14 QJM C12 C11 C 0 1 N N R 49.720 45.827 108.182 1.246 1.489 0.490 C12 QJM 15 QJM C15 C12 C 0 1 N N R 49.669 45.101 109.506 2.648 0.957 0.186 C15 QJM 16 QJM N17 N3 N 0 1 N N N 48.494 44.192 109.489 2.934 -0.237 0.944 N17 QJM 17 QJM C10 C13 C 0 1 N N N 49.460 46.055 110.678 3.736 2.014 0.533 C10 QJM 18 QJM O21 O2 O 0 1 N N N 49.738 45.295 111.843 4.848 1.699 -0.321 O21 QJM 19 QJM C13 C14 C 0 1 N N S 50.967 44.444 110.007 2.866 0.817 -1.328 C13 QJM 20 QJM C11 C15 C 0 1 N N N 51.312 43.055 109.520 2.403 -0.524 -1.864 C11 QJM 21 QJM S23 S1 S 0 1 N N N 49.891 41.908 109.662 3.414 -1.843 -1.143 S23 QJM 22 QJM N18 N4 N 0 1 N N N 47.353 42.245 109.193 3.492 -2.376 1.506 N18 QJM 23 QJM H1 H1 H 0 1 N N N 48.716 47.513 107.056 0.183 2.400 2.253 H1 QJM 24 QJM H2 H2 H 0 1 N N N 47.555 46.397 107.853 1.546 1.245 2.708 H2 QJM 25 QJM H3 H3 H 0 1 N N N 50.555 43.392 111.845 4.598 1.584 -2.380 H3 QJM 26 QJM H4 H4 H 0 1 N N N 51.727 44.744 112.003 4.872 0.026 -1.553 H4 QJM 27 QJM H5 H5 H 0 1 N N N 51.809 46.639 101.543 -5.419 2.164 -0.822 H5 QJM 28 QJM H6 H6 H 0 1 N N N 53.434 43.117 104.586 -3.933 -2.281 0.566 H6 QJM 29 QJM H7 H7 H 0 1 N N N 54.637 43.598 102.456 -6.297 -1.965 -0.132 H7 QJM 30 QJM H8 H8 H 0 1 N N N 50.047 46.112 105.057 -1.496 1.540 0.356 H8 QJM 31 QJM H9 H9 H 0 1 N N N 48.678 44.413 106.912 0.545 -0.531 1.198 H9 QJM 32 QJM H10 H10 H 0 1 N N N 50.644 46.418 108.096 0.881 2.266 -0.182 H10 QJM 33 QJM H11 H11 H 0 1 N N N 50.148 46.910 110.604 3.369 3.019 0.322 H11 QJM 34 QJM H12 H12 H 0 1 N N N 48.422 46.420 110.696 4.026 1.929 1.580 H12 QJM 35 QJM H13 H13 H 0 1 N N N 51.805 45.115 109.766 2.344 1.619 -1.850 H13 QJM 36 QJM H14 H14 H 0 1 N N N 52.146 42.664 110.122 1.358 -0.681 -1.598 H14 QJM 37 QJM H15 H15 H 0 1 N N N 51.617 43.114 108.465 2.507 -0.538 -2.949 H15 QJM 38 QJM H16 H16 H 0 1 N N N 46.502 42.751 109.055 3.411 -2.160 2.448 H16 QJM 39 QJM H17 H17 H 0 1 N N N 47.353 41.246 109.151 3.738 -3.274 1.235 H17 QJM 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 QJM F22 C4 SING N N 1 QJM C4 C3 DOUB Y N 2 QJM C4 C1 SING Y N 3 QJM C3 N16 SING Y N 4 QJM C1 C2 DOUB Y N 5 QJM N16 C5 DOUB Y N 6 QJM C2 C5 SING Y N 7 QJM C5 C7 SING N N 8 QJM C7 N19 SING N N 9 QJM C7 O20 DOUB N N 10 QJM N19 C14 SING N N 11 QJM C14 C8 SING N N 12 QJM C14 C12 SING N N 13 QJM C8 C12 SING N N 14 QJM C12 C15 SING N N 15 QJM N18 C6 SING N N 16 QJM C6 N17 DOUB N N 17 QJM C6 S23 SING N N 18 QJM N17 C15 SING N N 19 QJM C15 C13 SING N N 20 QJM C15 C10 SING N N 21 QJM C11 S23 SING N N 22 QJM C11 C13 SING N N 23 QJM C13 C9 SING N N 24 QJM C10 O21 SING N N 25 QJM C9 O21 SING N N 26 QJM C8 H1 SING N N 27 QJM C8 H2 SING N N 28 QJM C9 H3 SING N N 29 QJM C9 H4 SING N N 30 QJM C3 H5 SING N N 31 QJM C2 H6 SING N N 32 QJM C1 H7 SING N N 33 QJM N19 H8 SING N N 34 QJM C14 H9 SING N N 35 QJM C12 H10 SING N N 36 QJM C10 H11 SING N N 37 QJM C10 H12 SING N N 38 QJM C13 H13 SING N N 39 QJM C11 H14 SING N N 40 QJM C11 H15 SING N N 41 QJM N18 H16 SING N N 42 QJM 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 QJM SMILES ACDLabs 12.01 "C1C(C1NC(=O)c2ccc(cn2)F)C34C(COC3)CSC(=N4)N" QJM 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" QJM InChIKey InChI 1.03 OWWIYTVWTQBRDL-RAAPYIGPSA-N QJM SMILES_CANONICAL CACTVS 3.385 "NC1=N[C@]2(COC[C@H]2CS1)[C@@H]3C[C@H]3NC(=O)c4ccc(F)cn4" QJM SMILES CACTVS 3.385 "NC1=N[C]2(COC[CH]2CS1)[CH]3C[CH]3NC(=O)c4ccc(F)cn4" QJM 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" QJM 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 QJM "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide" QJM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(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]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 QJM "Create component" 2019-11-05 RCSB QJM "Initial release" 2019-12-11 RCSB ##