data_BQH # _chem_comp.id BQH _chem_comp.name "(2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 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 2017-10-12 _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 254.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BQH _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 6EPU _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 BQH N N1 N 0 1 N N N -32.359 42.071 12.987 3.608 0.817 -0.670 N BQH 1 BQH CA C1 C 0 1 N N S -31.339 42.911 13.649 2.684 -0.292 -0.394 CA BQH 2 BQH C C2 C 0 1 N N N -30.344 43.601 12.704 1.295 0.253 -0.181 C BQH 3 BQH O O1 O 0 1 N N N -30.747 44.553 12.038 1.139 1.420 0.109 O BQH 4 BQH CB C3 C 0 1 N N N -30.597 42.118 14.728 3.140 -1.032 0.865 CB BQH 5 BQH CAA C4 C 0 1 N N N -23.943 44.543 9.943 -4.722 -2.156 -0.408 CAA BQH 6 BQH CAD C5 C 0 1 Y N N -26.540 45.069 10.607 -3.106 1.249 0.319 CAD BQH 7 BQH CAE C6 C 0 1 N N N -32.910 41.844 15.416 5.434 -0.420 0.393 CAE BQH 8 BQH CAF C7 C 0 1 N N N -33.385 41.662 13.968 4.977 0.321 -0.866 CAF BQH 9 BQH CAM C8 C 0 1 N N N -24.774 43.535 10.749 -4.600 -0.695 -0.062 CAM BQH 10 BQH CAO C9 C 0 1 Y N N -26.030 43.904 11.035 -3.280 -0.068 0.011 CAO BQH 11 BQH CAP C10 C 0 1 Y N N -28.092 43.669 11.962 -1.054 -0.055 -0.117 CAP BQH 12 BQH NAH N2 N 0 1 Y N N -26.863 43.138 11.778 -2.146 -0.741 -0.218 NAH BQH 13 BQH NAI N3 N 0 1 N N N -31.532 41.342 15.568 4.510 -1.529 0.669 NAI BQH 14 BQH NAK N4 N 0 1 N N N -29.077 43.099 12.692 0.226 -0.557 -0.313 NAK BQH 15 BQH OAB O2 O 0 1 N N N -24.299 42.470 11.149 -5.597 -0.037 0.155 OAB BQH 16 BQH SAL S1 S 0 1 Y N N -28.123 45.140 11.197 -1.434 1.610 0.307 SAL BQH 17 BQH H1 H1 H 0 1 N N N -32.792 42.592 12.252 3.301 1.355 -1.467 H1 BQH 18 BQH H3 H3 H 0 1 N N N -31.877 43.716 14.172 2.679 -0.980 -1.240 H3 BQH 19 BQH H4 H4 H 0 1 N N N -29.894 41.426 14.243 3.119 -0.351 1.715 H4 BQH 20 BQH H5 H5 H 0 1 N N N -30.040 42.819 15.367 2.473 -1.873 1.055 H5 BQH 21 BQH H6 H6 H 0 1 N N N -22.923 44.153 9.807 -4.693 -2.749 0.506 H6 BQH 22 BQH H7 H7 H 0 1 N N N -24.410 44.699 8.959 -5.666 -2.330 -0.924 H7 BQH 23 BQH H8 H8 H 0 1 N N N -23.901 45.499 10.485 -3.895 -2.447 -1.056 H8 BQH 24 BQH H9 H9 H 0 1 N N N -26.039 45.813 10.005 -3.897 1.953 0.531 H9 BQH 25 BQH H10 H10 H 0 1 N N N -32.938 42.913 15.676 6.438 -0.814 0.239 H10 BQH 26 BQH H11 H11 H 0 1 N N N -33.576 41.285 16.090 5.439 0.268 1.238 H11 BQH 27 BQH H12 H12 H 0 1 N N N -34.287 42.272 13.812 4.999 -0.361 -1.717 H12 BQH 28 BQH H13 H13 H 0 1 N N N -33.627 40.601 13.806 5.645 1.161 -1.056 H13 BQH 29 BQH H14 H14 H 0 1 N N N -31.501 40.381 15.292 4.817 -2.066 1.465 H14 BQH 30 BQH H16 H16 H 0 1 N N N -28.870 42.287 13.238 0.350 -1.490 -0.546 H16 BQH 31 # 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 BQH CAA CAM SING N N 1 BQH CAD CAO DOUB Y N 2 BQH CAD SAL SING Y N 3 BQH CAM CAO SING N N 4 BQH CAM OAB DOUB N N 5 BQH CAO NAH SING Y N 6 BQH SAL CAP SING Y N 7 BQH NAH CAP DOUB Y N 8 BQH CAP NAK SING N N 9 BQH O C DOUB N N 10 BQH NAK C SING N N 11 BQH C CA SING N N 12 BQH N CA SING N N 13 BQH N CAF SING N N 14 BQH CA CB SING N N 15 BQH CAF CAE SING N N 16 BQH CB NAI SING N N 17 BQH CAE NAI SING N N 18 BQH N H1 SING N N 19 BQH CA H3 SING N N 20 BQH CB H4 SING N N 21 BQH CB H5 SING N N 22 BQH CAA H6 SING N N 23 BQH CAA H7 SING N N 24 BQH CAA H8 SING N N 25 BQH CAD H9 SING N N 26 BQH CAE H10 SING N N 27 BQH CAE H11 SING N N 28 BQH CAF H12 SING N N 29 BQH CAF H13 SING N N 30 BQH NAI H14 SING N N 31 BQH NAK H16 SING N N 32 # 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 BQH InChI InChI 1.03 "InChI=1S/C10H14N4O2S/c1-6(15)8-5-17-10(13-8)14-9(16)7-4-11-2-3-12-7/h5,7,11-12H,2-4H2,1H3,(H,13,14,16)/t7-/m0/s1" BQH InChIKey InChI 1.03 AESXBAWWRWZMPF-ZETCQYMHSA-N BQH SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1csc(NC(=O)[C@@H]2CNCCN2)n1" BQH SMILES CACTVS 3.385 "CC(=O)c1csc(NC(=O)[CH]2CNCCN2)n1" BQH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1csc(n1)NC(=O)[C@@H]2CNCCN2" BQH SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)c1csc(n1)NC(=O)C2CNCCN2" # 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 BQH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}-(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 BQH "Create component" 2017-10-12 EBI BQH "Initial release" 2018-10-31 RCSB #