data_G6W # _chem_comp.id G6W _chem_comp.name "2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-methyl-propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-29 _chem_comp.pdbx_modified_date 2019-10-11 _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 319.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G6W _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6HI8 _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 G6W CAA C1 C 0 1 N N N 23.660 -44.371 147.057 -0.122 3.420 -0.445 CAA G6W 1 G6W CAB C2 C 0 1 N N N 30.405 -42.079 152.049 5.406 -0.999 -1.408 CAB G6W 2 G6W CAC C3 C 0 1 N N N 32.337 -43.358 151.130 5.908 0.737 0.317 CAC G6W 3 G6W CAO C4 C 0 1 N N N 24.644 -43.533 147.903 -1.016 2.214 -0.310 CAO G6W 4 G6W CAP C5 C 0 1 N N N 30.154 -43.453 149.978 3.574 -0.011 -0.061 CAP G6W 5 G6W CAR C6 C 0 1 Y N N 26.143 -46.115 146.979 -2.687 -0.235 0.246 CAR G6W 6 G6W CAS C7 C 0 1 Y N N 27.985 -43.582 149.023 1.263 -0.496 0.130 CAS G6W 7 G6W CAT C8 C 0 1 Y N N 25.925 -43.945 148.111 -0.450 0.935 -0.081 CAT G6W 8 G6W CAU C9 C 0 1 Y N N 26.567 -45.072 147.700 -1.214 -0.187 0.173 CAU G6W 9 G6W CAV C10 C 0 1 N N N 31.098 -42.543 150.769 5.014 -0.454 -0.033 CAV G6W 10 G6W NAE N1 N 0 1 N N N 31.467 -41.381 149.946 5.182 -1.507 0.977 NAE G6W 11 G6W NAL N2 N 0 1 Y N N 26.735 -43.131 148.840 0.866 0.713 -0.092 NAL G6W 12 G6W NAM N3 N 0 1 N N N 28.931 -42.916 149.713 2.589 -0.905 0.155 NAM G6W 13 G6W OAF O1 O 0 1 N N N 24.254 -42.466 148.385 -2.221 2.339 -0.396 OAF G6W 14 G6W OAG O2 O 0 1 N N N 30.543 -44.573 149.645 3.301 1.151 -0.279 OAG G6W 15 G6W SAN S1 S 0 1 Y N N 28.114 -45.029 148.262 -0.121 -1.549 0.401 SAN G6W 16 G6W H1 H1 H 0 1 N N N 22.689 -43.856 147.006 0.150 3.555 -1.492 H1 G6W 17 G6W H2 H2 H 0 1 N N N 24.063 -44.495 146.041 -0.650 4.305 -0.090 H2 G6W 18 G6W H3 H3 H 0 1 N N N 23.527 -45.359 147.521 0.780 3.273 0.149 H3 G6W 19 G6W H4 H4 H 0 1 N N N 30.133 -42.954 152.657 5.281 -0.218 -2.158 H4 G6W 20 G6W H5 H5 H 0 1 N N N 31.087 -41.432 152.621 6.448 -1.320 -1.388 H5 G6W 21 G6W H6 H6 H 0 1 N N N 29.496 -41.516 151.790 4.769 -1.848 -1.658 H6 G6W 22 G6W H7 H7 H 0 1 N N N 32.042 -44.221 151.745 5.628 1.125 1.297 H7 G6W 23 G6W H8 H8 H 0 1 N N N 32.824 -43.712 150.209 6.949 0.416 0.337 H8 G6W 24 G6W H9 H9 H 0 1 N N N 33.038 -42.727 151.696 5.782 1.518 -0.433 H9 G6W 25 G6W H13 H13 H 0 1 N N N 32.083 -40.788 150.464 6.125 -1.867 0.971 H13 G6W 26 G6W H14 H14 H 0 1 N N N 31.926 -41.694 149.114 4.929 -1.172 1.894 H14 G6W 27 G6W H16 H16 H 0 1 N N N 28.728 -41.994 150.043 2.807 -1.834 0.329 H16 G6W 28 G6W C1 C11 C 0 1 Y N N ? ? ? -3.381 0.585 1.140 C1 G6W 29 G6W C2 C12 C 0 1 Y N N ? ? ? -3.413 -1.099 -0.583 C2 G6W 30 G6W N1 N4 N 0 1 Y N N ? ? ? -4.695 0.545 1.209 N1 G6W 31 G6W C4 C13 C 0 1 Y N N ? ? ? -4.799 -1.105 -0.473 C4 G6W 32 G6W C5 C14 C 0 1 Y N N ? ? ? -5.409 -0.260 0.447 C5 G6W 33 G6W N2 N5 N 0 1 N N N ? ? ? -5.568 -1.949 -1.278 N2 G6W 34 G6W H10 H10 H 0 1 N N N ? ? ? -2.833 1.259 1.783 H10 G6W 35 G6W H11 H11 H 0 1 N N N ? ? ? -2.910 -1.743 -1.288 H11 G6W 36 G6W H12 H12 H 0 1 N N N ? ? ? -6.486 -0.261 0.536 H12 G6W 37 G6W H15 H15 H 0 1 N N N ? ? ? -5.136 -2.536 -1.918 H15 G6W 38 G6W H17 H17 H 0 1 N N N ? ? ? -6.535 -1.949 -1.196 H17 G6W 39 # # 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 G6W CAR CAU SING N N 1 G6W CAA CAO SING N N 2 G6W CAU CAT DOUB Y N 3 G6W CAU SAN SING Y N 4 G6W CAO CAT SING N N 5 G6W CAO OAF DOUB N N 6 G6W CAT NAL SING Y N 7 G6W SAN CAS SING Y N 8 G6W NAL CAS DOUB Y N 9 G6W CAS NAM SING N N 10 G6W OAG CAP DOUB N N 11 G6W NAM CAP SING N N 12 G6W NAE CAV SING N N 13 G6W CAP CAV SING N N 14 G6W CAV CAC SING N N 15 G6W CAV CAB SING N N 16 G6W CAA H1 SING N N 17 G6W CAA H2 SING N N 18 G6W CAA H3 SING N N 19 G6W CAB H4 SING N N 20 G6W CAB H5 SING N N 21 G6W CAB H6 SING N N 22 G6W CAC H7 SING N N 23 G6W CAC H8 SING N N 24 G6W CAC H9 SING N N 25 G6W NAE H13 SING N N 26 G6W NAE H14 SING N N 27 G6W NAM H16 SING N N 28 G6W CAR C1 SING Y N 29 G6W CAR C2 DOUB Y N 30 G6W C1 N1 DOUB Y N 31 G6W C2 C4 SING Y N 32 G6W C4 C5 DOUB Y N 33 G6W N1 C5 SING Y N 34 G6W C4 N2 SING N N 35 G6W C1 H10 SING N N 36 G6W C2 H11 SING N N 37 G6W C5 H12 SING N N 38 G6W N2 H15 SING N N 39 G6W N2 H17 SING N N 40 # # 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 G6W InChI InChI 1.03 "InChI=1S/C14H17N5O2S/c1-7(20)10-11(8-4-9(15)6-17-5-8)22-13(18-10)19-12(21)14(2,3)16/h4-6H,15-16H2,1-3H3,(H,18,19,21)" G6W InChIKey InChI 1.03 FSRJGJACTVPIED-UHFFFAOYSA-N G6W SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1nc(NC(=O)C(C)(C)N)sc1c2cncc(N)c2" G6W SMILES CACTVS 3.385 "CC(=O)c1nc(NC(=O)C(C)(C)N)sc1c2cncc(N)c2" G6W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1c(sc(n1)NC(=O)C(C)(C)N)c2cc(cnc2)N" G6W SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)c1c(sc(n1)NC(=O)C(C)(C)N)c2cc(cnc2)N" # _pdbx_chem_comp_identifier.comp_id G6W _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 "2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-methyl-propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G6W "Create component" 2018-08-29 RCSB G6W "Initial release" 2019-10-16 RCSB ##