data_3YS # _chem_comp.id 3YS _chem_comp.name "N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 F2 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 2014-12-10 _chem_comp.pdbx_modified_date 2014-12-19 _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 390.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3YS _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 4X7I _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 3YS O1 O1 O 0 1 N N N 27.495 56.089 85.020 -2.838 1.936 -0.909 O1 3YS 1 3YS C7 C1 C 0 1 Y N N 23.681 55.045 86.730 0.495 0.364 0.487 C7 3YS 2 3YS C6 C2 C 0 1 Y N N 22.389 55.335 86.288 1.733 0.959 0.333 C6 3YS 3 3YS C1 C3 C 0 1 N N N 21.276 57.306 88.572 3.357 -0.857 -1.879 C1 3YS 4 3YS N1 N1 N 0 1 N N N 22.426 53.919 90.520 2.549 -3.482 1.025 N1 3YS 5 3YS C5 C4 C 0 1 N N S 21.243 55.103 87.268 2.985 0.127 0.434 C5 3YS 6 3YS C4 C5 C 0 1 N N N 20.053 54.422 86.572 4.001 0.762 1.428 C4 3YS 7 3YS C3 C6 C 0 1 N N N 19.138 55.992 88.008 5.239 -0.039 -0.403 C3 3YS 8 3YS C2 C7 C 0 1 N N S 20.522 56.429 87.576 3.793 0.190 -0.870 C2 3YS 9 3YS F1 F1 F 0 1 N N N 31.357 53.692 89.393 -7.805 -1.731 0.170 F1 3YS 10 3YS C15 C8 C 0 1 Y N N 30.390 54.152 88.551 -6.643 -1.051 0.060 C15 3YS 11 3YS C14 C9 C 0 1 Y N N 29.088 53.683 88.690 -5.522 -1.457 0.773 C14 3YS 12 3YS N3 N2 N 0 1 Y N N 28.107 54.095 87.885 -4.386 -0.803 0.675 N3 3YS 13 3YS C16 C10 C 0 1 Y N N 30.717 55.019 87.538 -6.554 0.058 -0.771 C16 3YS 14 3YS C17 C11 C 0 1 Y N N 29.726 55.362 86.631 -5.342 0.723 -0.858 C17 3YS 15 3YS C13 C12 C 0 1 Y N N 28.421 54.942 86.893 -4.263 0.265 -0.104 C13 3YS 16 3YS C12 C13 C 0 1 N N N 27.293 55.376 86.005 -2.962 0.966 -0.187 C12 3YS 17 3YS N2 N3 N 0 1 N N N 26.078 54.932 86.410 -1.913 0.529 0.539 N2 3YS 18 3YS C8 C14 C 0 1 Y N N 24.793 55.268 85.922 -0.659 1.130 0.388 C8 3YS 19 3YS C9 C15 C 0 1 Y N N 24.622 55.760 84.629 -0.566 2.493 0.140 C9 3YS 20 3YS C10 C16 C 0 1 Y N N 23.355 56.057 84.168 0.673 3.085 -0.007 C10 3YS 21 3YS C11 C17 C 0 1 Y N N 22.287 55.850 85.001 1.822 2.318 0.086 C11 3YS 22 3YS F F2 F 0 1 N N N 21.047 56.134 84.520 3.034 2.899 -0.058 F 3YS 23 3YS N N4 N 0 1 N N N 21.667 54.317 88.414 2.694 -1.210 0.893 N 3YS 24 3YS O O2 O 0 1 N N N 18.895 54.713 87.342 5.289 0.296 0.992 O 3YS 25 3YS S S1 S 0 1 N N N 21.877 56.437 90.041 3.701 -2.509 -1.219 S 3YS 26 3YS C C18 C 0 1 N N N 21.993 54.752 89.567 2.924 -2.343 0.352 C 3YS 27 3YS H1 H1 H 0 1 N N N 23.821 54.639 87.721 0.426 -0.696 0.680 H1 3YS 28 3YS H2 H2 H 0 1 N N N 22.142 57.745 88.055 2.289 -0.756 -2.068 H2 3YS 29 3YS H3 H3 H 0 1 N N N 20.600 58.109 88.901 3.906 -0.715 -2.810 H3 3YS 30 3YS H4 H4 H 0 1 N N N 22.498 52.939 90.333 2.120 -3.414 1.892 H4 3YS 31 3YS H5 H5 H 0 1 N N N 22.678 54.276 91.419 2.714 -4.354 0.632 H5 3YS 32 3YS H6 H6 H 0 1 N N N 19.937 54.817 85.552 3.954 1.850 1.374 H6 3YS 33 3YS H7 H7 H 0 1 N N N 20.213 53.335 86.528 3.800 0.423 2.444 H7 3YS 34 3YS H8 H8 H 0 1 N N N 18.388 56.734 87.697 5.515 -1.084 -0.544 H8 3YS 35 3YS H9 H9 H 0 1 N N N 19.100 55.868 89.100 5.917 0.603 -0.966 H9 3YS 36 3YS H10 H10 H 0 1 N N N 20.427 56.988 86.634 3.705 1.183 -1.310 H10 3YS 37 3YS H11 H11 H 0 1 N N N 28.866 52.968 89.468 -5.584 -2.322 1.417 H11 3YS 38 3YS H12 H12 H 0 1 N N N 31.715 55.421 87.450 -7.411 0.394 -1.336 H12 3YS 39 3YS H13 H13 H 0 1 N N N 29.957 55.938 85.747 -5.239 1.592 -1.490 H13 3YS 40 3YS H14 H14 H 0 1 N N N 26.092 54.272 87.161 -2.029 -0.203 1.165 H14 3YS 41 3YS H15 H15 H 0 1 N N N 25.479 55.909 83.989 -1.463 3.091 0.063 H15 3YS 42 3YS H16 H16 H 0 1 N N N 23.209 56.445 83.171 0.745 4.145 -0.200 H16 3YS 43 # 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 3YS C10 C9 DOUB Y N 1 3YS C10 C11 SING Y N 2 3YS F C11 SING N N 3 3YS C9 C8 SING Y N 4 3YS C11 C6 DOUB Y N 5 3YS O1 C12 DOUB N N 6 3YS C8 N2 SING N N 7 3YS C8 C7 DOUB Y N 8 3YS C12 N2 SING N N 9 3YS C12 C13 SING N N 10 3YS C6 C7 SING Y N 11 3YS C6 C5 SING N N 12 3YS C4 C5 SING N N 13 3YS C4 O SING N N 14 3YS C17 C13 DOUB Y N 15 3YS C17 C16 SING Y N 16 3YS C13 N3 SING Y N 17 3YS C5 C2 SING N N 18 3YS C5 N SING N N 19 3YS O C3 SING N N 20 3YS C16 C15 DOUB Y N 21 3YS C2 C3 SING N N 22 3YS C2 C1 SING N N 23 3YS N3 C14 DOUB Y N 24 3YS N C DOUB N N 25 3YS C15 C14 SING Y N 26 3YS C15 F1 SING N N 27 3YS C1 S SING N N 28 3YS C S SING N N 29 3YS C N1 SING N N 30 3YS C7 H1 SING N N 31 3YS C1 H2 SING N N 32 3YS C1 H3 SING N N 33 3YS N1 H4 SING N N 34 3YS N1 H5 SING N N 35 3YS C4 H6 SING N N 36 3YS C4 H7 SING N N 37 3YS C3 H8 SING N N 38 3YS C3 H9 SING N N 39 3YS C2 H10 SING N N 40 3YS C14 H11 SING N N 41 3YS C16 H12 SING N N 42 3YS C17 H13 SING N N 43 3YS N2 H14 SING N N 44 3YS C9 H15 SING N N 45 3YS C10 H16 SING N N 46 # 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 3YS SMILES ACDLabs 12.01 "Fc1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C43N=C(SCC3COC4)N" 3YS InChI InChI 1.03 "InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1" 3YS InChIKey InChI 1.03 NIDRNVHMMDAAIK-YPMLDQLKSA-N 3YS SMILES_CANONICAL CACTVS 3.385 "NC1=N[C@]2(COC[C@H]2CS1)c3cc(NC(=O)c4ccc(F)cn4)ccc3F" 3YS SMILES CACTVS 3.385 "NC1=N[C]2(COC[CH]2CS1)c3cc(NC(=O)c4ccc(F)cn4)ccc3F" 3YS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1NC(=O)c2ccc(cn2)F)[C@]34COC[C@H]3CSC(=N4)N)F" 3YS SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1NC(=O)c2ccc(cn2)F)C34COCC3CSC(=N4)N)F" # 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 3YS "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide" 3YS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[3-[(4aS,7aS)-2-azanyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoranyl-phenyl]-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 3YS "Create component" 2014-12-10 RCSB 3YS "Initial release" 2014-12-24 RCSB #