data_G1E # _chem_comp.id G1E _chem_comp.name "(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-21 _chem_comp.pdbx_modified_date 2018-10-26 _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 346.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G1E _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 6EPT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 G1E N N1 N 0 1 N N N -32.158 42.150 13.948 -5.153 0.533 -0.955 N G1E 1 G1E CA C1 C 0 1 N N R -30.727 41.807 13.870 -4.339 -0.507 -0.310 CA G1E 2 G1E C C2 C 0 1 N N N -30.020 42.852 13.009 -2.903 -0.055 -0.247 C G1E 3 G1E O O1 O 0 1 N N N -30.604 43.898 12.729 -2.633 1.123 -0.347 O G1E 4 G1E CB C3 C 0 1 N N N -30.095 41.833 15.259 -4.860 -0.751 1.109 CB G1E 5 G1E CAA C4 C 0 1 N N N -23.683 44.497 10.034 0.775 3.415 -0.188 CAA G1E 6 G1E CAE C5 C 0 1 Y N N -25.829 48.779 8.950 6.063 -0.291 0.510 CAE G1E 7 G1E CAF C6 C 0 1 Y N N -26.678 47.402 10.750 4.007 0.460 1.230 CAF G1E 8 G1E CAG C7 C 0 1 Y N N -25.833 46.374 8.778 4.103 -1.059 -0.637 CAG G1E 9 G1E CAH C8 C 0 1 N N N -32.209 41.292 16.248 -7.085 -0.113 0.401 CAH G1E 10 G1E CAI C9 C 0 1 N N N -32.851 41.242 14.879 -6.565 0.131 -1.017 CAI G1E 11 G1E CAQ C10 C 0 1 N N N -24.679 43.605 10.783 1.674 2.207 -0.132 CAQ G1E 12 G1E CAS C11 C 0 1 Y N N -25.542 47.625 8.239 5.486 -1.056 -0.497 CAS G1E 13 G1E CAT C12 C 0 1 Y N N -26.394 46.235 10.045 3.346 -0.276 0.243 CAT G1E 14 G1E CAU C13 C 0 1 Y N N -27.970 43.346 11.937 -0.596 -0.545 -0.023 CAU G1E 15 G1E CAV C14 C 0 1 Y N N -25.969 43.966 10.993 1.112 0.909 -0.043 CAV G1E 16 G1E CAW C15 C 0 1 Y N N -26.702 45.075 10.663 1.876 -0.228 0.129 CAW G1E 17 G1E NAB N2 N 0 1 N N N -24.997 47.723 7.028 6.286 -1.812 -1.358 NAB G1E 18 G1E NAK N3 N 0 1 Y N N -26.400 48.667 10.218 5.319 0.428 1.328 NAK G1E 19 G1E NAL N4 N 0 1 Y N N -26.692 43.049 11.681 -0.201 0.682 -0.119 NAL G1E 20 G1E NAM N5 N 0 1 N N N -30.790 40.911 16.175 -6.272 -1.153 1.047 NAM G1E 21 G1E NAO N6 N 0 1 N N N -28.769 42.512 12.625 -1.918 -0.961 -0.081 NAO G1E 22 G1E OAC O2 O 0 1 N N N -24.258 42.548 11.254 2.880 2.345 -0.165 OAC G1E 23 G1E SAP S1 S 0 1 Y N N -28.285 44.846 11.292 0.788 -1.612 0.183 SAP G1E 24 G1E H1 H1 H 0 1 N N N -32.255 43.091 14.272 -5.049 1.418 -0.482 H1 G1E 25 G1E H3 H3 H 0 1 N N N -30.596 40.810 13.423 -4.406 -1.430 -0.886 H3 G1E 26 G1E H4 H4 H 0 1 N N N -29.040 41.533 15.179 -4.276 -1.543 1.579 H4 G1E 27 G1E H5 H5 H 0 1 N N N -30.156 42.854 15.663 -4.768 0.165 1.692 H5 G1E 28 G1E H6 H6 H 0 1 N N N -22.691 44.022 10.037 0.579 3.769 0.825 H6 G1E 29 G1E H7 H7 H 0 1 N N N -24.021 44.633 8.996 1.263 4.205 -0.760 H7 G1E 30 G1E H8 H8 H 0 1 N N N -23.622 45.476 10.531 -0.166 3.147 -0.667 H8 G1E 31 G1E H9 H9 H 0 1 N N N -25.614 49.750 8.529 7.137 -0.288 0.626 H9 G1E 32 G1E H10 H10 H 0 1 N N N -27.124 47.329 11.731 3.434 1.061 1.921 H10 G1E 33 G1E H11 H11 H 0 1 N N N -25.618 45.489 8.198 3.625 -1.641 -1.413 H11 G1E 34 G1E H12 H12 H 0 1 N N N -32.288 42.315 16.646 -7.019 0.810 0.977 H12 G1E 35 G1E H13 H13 H 0 1 N N N -32.735 40.596 16.918 -8.124 -0.440 0.356 H13 G1E 36 G1E H14 H14 H 0 1 N N N -33.905 41.545 14.963 -7.148 0.922 -1.487 H14 G1E 37 G1E H15 H15 H 0 1 N N N -32.795 40.214 14.491 -6.657 -0.785 -1.601 H15 G1E 38 G1E H16 H16 H 0 1 N N N -24.857 48.687 6.802 5.877 -2.344 -2.059 H16 G1E 39 G1E H17 H17 H 0 1 N N N -24.117 47.248 7.019 7.250 -1.806 -1.255 H17 G1E 40 G1E H18 H18 H 0 1 N N N -30.711 39.975 15.833 -6.375 -2.039 0.574 H18 G1E 41 G1E H20 H20 H 0 1 N N N -28.424 41.604 12.862 -2.135 -1.903 -0.001 H20 G1E 42 # 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 G1E NAB CAS SING N N 1 G1E CAS CAG DOUB Y N 2 G1E CAS CAE SING Y N 3 G1E CAG CAT SING Y N 4 G1E CAE NAK DOUB Y N 5 G1E CAA CAQ SING N N 6 G1E CAT CAW SING N N 7 G1E CAT CAF DOUB Y N 8 G1E NAK CAF SING Y N 9 G1E CAW CAV DOUB Y N 10 G1E CAW SAP SING Y N 11 G1E CAQ CAV SING N N 12 G1E CAQ OAC DOUB N N 13 G1E CAV NAL SING Y N 14 G1E SAP CAU SING Y N 15 G1E NAL CAU DOUB Y N 16 G1E CAU NAO SING N N 17 G1E NAO C SING N N 18 G1E O C DOUB N N 19 G1E C CA SING N N 20 G1E CA N SING N N 21 G1E CA CB SING N N 22 G1E N CAI SING N N 23 G1E CAI CAH SING N N 24 G1E CB NAM SING N N 25 G1E NAM CAH SING N N 26 G1E N H1 SING N N 27 G1E CA H3 SING N N 28 G1E CB H4 SING N N 29 G1E CB H5 SING N N 30 G1E CAA H6 SING N N 31 G1E CAA H7 SING N N 32 G1E CAA H8 SING N N 33 G1E CAE H9 SING N N 34 G1E CAF H10 SING N N 35 G1E CAG H11 SING N N 36 G1E CAH H12 SING N N 37 G1E CAH H13 SING N N 38 G1E CAI H14 SING N N 39 G1E CAI H15 SING N N 40 G1E NAB H16 SING N N 41 G1E NAB H17 SING N N 42 G1E NAM H18 SING N N 43 G1E NAO H20 SING N N 44 # 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 G1E InChI InChI 1.03 "InChI=1S/C15H18N6O2S/c1-8(22)12-13(9-4-10(16)6-18-5-9)24-15(20-12)21-14(23)11-7-17-2-3-19-11/h4-6,11,17,19H,2-3,7,16H2,1H3,(H,20,21,23)/t11-/m1/s1" G1E InChIKey InChI 1.03 CTUFUQNJXFRTNL-LLVKDONJSA-N G1E SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3cncc(N)c3" G1E SMILES CACTVS 3.385 "CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cncc(N)c3" G1E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1c(sc(n1)NC(=O)[C@H]2CNCCN2)c3cc(cnc3)N" G1E SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3cc(cnc3)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 G1E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-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 G1E "Create component" 2018-08-21 EBI G1E "Initial release" 2018-10-31 RCSB #