data_C6U # _chem_comp.id C6U _chem_comp.name "N-[3-[(4S)-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 Cl F N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-11 _chem_comp.pdbx_modified_date 2019-08-23 _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 378.852 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C6U _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 6JSG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 C6U C1 C1 C 0 1 Y N N 21.613 39.236 -7.445 -0.161 2.563 -0.172 C1 C6U 1 C6U C2 C2 C 0 1 Y N N 21.359 38.583 -8.651 -1.421 3.115 -0.053 C2 C6U 2 C6U C3 C3 C 0 1 Y N N 20.040 38.368 -9.060 -2.543 2.308 -0.138 C3 C6U 3 C6U C4 C4 C 0 1 Y N N 18.896 38.824 -8.202 -2.403 0.945 -0.342 C4 C6U 4 C6U C5 C5 C 0 1 Y N N 19.231 39.473 -7.009 -1.145 0.389 -0.461 C5 C6U 5 C6U C6 C6 C 0 1 N N S 17.434 38.622 -8.601 -3.626 0.069 -0.432 C6 C6U 6 C6U C7 C7 C 0 1 N N N 17.175 37.193 -9.061 -4.468 0.519 -1.628 C7 C6U 7 C6U N1 N1 N 0 1 N N N 15.057 39.815 -6.097 -3.139 -3.572 -0.526 N1 C6U 8 C6U N2 N2 N 0 1 N N N 20.739 40.315 -5.438 1.257 0.637 -0.504 N2 C6U 9 C6U C8 C8 C 0 1 N N N 15.876 39.861 -7.148 -3.694 -2.371 -0.146 C8 C6U 10 C6U N3 N3 N 0 1 Y N N 20.593 41.312 -2.859 3.781 -0.601 -0.601 N3 C6U 11 C6U C9 C9 C 0 1 N N N 17.122 41.052 -9.385 -5.652 -0.714 0.787 C9 C6U 12 C6U C10 C10 C 0 1 N N N 17.121 39.569 -9.780 -4.449 0.239 0.839 C10 C6U 13 C6U C11 C11 C 0 1 N N N 21.842 40.885 -4.921 2.286 1.133 0.211 C11 C6U 14 C6U C12 C12 C 0 1 Y N N 21.656 41.644 -3.643 3.612 0.477 0.155 C12 C6U 15 C6U C13 C13 C 0 1 Y N N 20.333 41.933 -1.697 4.941 -1.214 -0.679 C13 C6U 16 C6U C14 C14 C 0 1 Y N N 21.176 42.948 -1.264 6.040 -0.753 0.032 C14 C6U 17 C6U C15 C15 C 0 1 Y N N 22.295 43.310 -2.037 5.906 0.371 0.835 C15 C6U 18 C6U F F1 F 0 1 N N N 19.816 37.746 -10.225 -3.774 2.850 -0.020 F C6U 19 C6U S S1 S 0 1 N N N 16.011 41.285 -8.022 -5.031 -2.404 0.995 S C6U 20 C6U N N4 N 0 1 N N N 16.536 38.814 -7.450 -3.205 -1.299 -0.646 N C6U 21 C6U C C16 C 0 1 Y N N 20.558 39.685 -6.630 -0.019 1.197 -0.377 C C6U 22 C6U O O1 O 0 1 N N N 22.961 40.805 -5.401 2.125 2.121 0.902 O C6U 23 C6U C16 C17 C 0 1 Y N N 22.542 42.654 -3.248 4.671 0.996 0.897 C16 C6U 24 C6U CL CL1 CL 0 0 N N N 20.808 43.730 0.305 7.565 -1.574 -0.080 CL C6U 25 C6U H1 H1 H 0 1 N N N 22.634 39.399 -7.133 0.714 3.194 -0.110 H1 C6U 26 C6U H2 H2 H 0 1 N N N 22.179 38.245 -9.267 -1.532 4.178 0.106 H2 C6U 27 C6U H3 H3 H 0 1 N N N 18.439 39.821 -6.362 -1.037 -0.674 -0.620 H3 C6U 28 C6U H4 H4 H 0 1 N N N 17.391 36.497 -8.237 -3.880 0.428 -2.541 H4 C6U 29 C6U H5 H5 H 0 1 N N N 16.122 37.090 -9.361 -5.356 -0.109 -1.704 H5 C6U 30 C6U H6 H6 H 0 1 N N N 17.825 36.960 -9.917 -4.768 1.558 -1.490 H6 C6U 31 C6U H7 H7 H 0 1 N N N 14.531 40.625 -5.837 -3.487 -4.402 -0.166 H7 C6U 32 C6U H8 H8 H 0 1 N N N 14.969 38.971 -5.568 -2.400 -3.588 -1.154 H8 C6U 33 C6U H9 H9 H 0 1 N N N 19.927 40.361 -4.857 1.401 -0.110 -1.106 H9 C6U 34 C6U H10 H10 H 0 1 N N N 18.137 41.355 -9.089 -6.347 -0.474 1.591 H10 C6U 35 C6U H11 H11 H 0 1 N N N 16.792 41.662 -10.239 -6.155 -0.621 -0.176 H11 C6U 36 C6U H12 H12 H 0 1 N N N 16.128 39.314 -10.178 -3.833 0.002 1.707 H12 C6U 37 C6U H13 H13 H 0 1 N N N 17.879 39.416 -10.562 -4.802 1.268 0.910 H13 C6U 38 C6U H14 H14 H 0 1 N N N 19.477 41.646 -1.105 5.041 -2.089 -1.304 H14 C6U 39 C6U H15 H15 H 0 1 N N N 22.960 44.090 -1.697 6.746 0.750 1.399 H15 C6U 40 C6U H16 H16 H 0 1 N N N 23.391 42.919 -3.860 4.532 1.873 1.511 H16 C6U 41 # # 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 C6U F C3 SING N N 1 C6U C10 C9 SING N N 2 C6U C10 C6 SING N N 3 C6U C9 S SING N N 4 C6U C7 C6 SING N N 5 C6U C3 C2 DOUB Y N 6 C6U C3 C4 SING Y N 7 C6U C2 C1 SING Y N 8 C6U C6 C4 SING N N 9 C6U C6 N SING N N 10 C6U C4 C5 DOUB Y N 11 C6U S C8 SING N N 12 C6U N C8 DOUB N N 13 C6U C1 C DOUB Y N 14 C6U C8 N1 SING N N 15 C6U C5 C SING Y N 16 C6U C N2 SING N N 17 C6U N2 C11 SING N N 18 C6U O C11 DOUB N N 19 C6U C11 C12 SING N N 20 C6U C12 C16 DOUB Y N 21 C6U C12 N3 SING Y N 22 C6U C16 C15 SING Y N 23 C6U N3 C13 DOUB Y N 24 C6U C15 C14 DOUB Y N 25 C6U C13 C14 SING Y N 26 C6U C14 CL SING N N 27 C6U C1 H1 SING N N 28 C6U C2 H2 SING N N 29 C6U C5 H3 SING N N 30 C6U C7 H4 SING N N 31 C6U C7 H5 SING N N 32 C6U C7 H6 SING N N 33 C6U N1 H7 SING N N 34 C6U N1 H8 SING N N 35 C6U N2 H9 SING N N 36 C6U C9 H10 SING N N 37 C6U C9 H11 SING N N 38 C6U C10 H12 SING N N 39 C6U C10 H13 SING N N 40 C6U C13 H14 SING N N 41 C6U C15 H15 SING N N 42 C6U C16 H16 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 C6U InChI InChI 1.03 "InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1" C6U InChIKey InChI 1.03 VVZZZUNCWSTIOI-KRWDZBQOSA-N C6U SMILES_CANONICAL CACTVS 3.385 "C[C@]1(CCSC(=N1)N)c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F" C6U SMILES CACTVS 3.385 "C[C]1(CCSC(=N1)N)c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F" C6U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]1(CCSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)Cl" C6U SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CCSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)Cl" # _pdbx_chem_comp_identifier.comp_id C6U _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-chloranyl-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 C6U "Create component" 2019-04-11 PDBJ C6U "Initial release" 2019-08-28 RCSB ##