data_BQQ # _chem_comp.id BQQ _chem_comp.name "(2~{S})-~{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 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 346.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BQQ _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 BQQ N N1 N 0 1 N N N -23.576 29.823 15.188 -5.155 0.542 0.947 N BQQ 1 BQQ CA C1 C 0 1 N N S -23.079 29.603 13.851 -4.339 -0.505 0.316 CA BQQ 2 BQQ C C2 C 0 1 N N N -23.182 29.506 12.364 -2.903 -0.053 0.251 C BQQ 3 BQQ O O1 O 0 1 N N N -22.188 29.338 11.655 -2.634 1.126 0.340 O BQQ 4 BQQ CB C3 C 0 1 N N N -22.410 28.298 14.048 -4.857 -0.767 -1.100 CB BQQ 5 BQQ CAA C4 C 0 1 N N N -28.091 29.743 7.286 0.772 3.420 0.162 CAA BQQ 6 BQQ CAE C5 C 0 1 Y N N -25.021 28.180 4.218 6.061 -0.302 -0.521 CAE BQQ 7 BQQ CAF C6 C 0 1 Y N N -25.536 27.619 6.525 4.004 0.456 -1.231 CAF BQQ 8 BQQ CAG C7 C 0 1 Y N N -24.738 29.819 5.969 4.106 -1.047 0.649 CAG BQQ 9 BQQ CAH C8 C 0 1 N N N -24.619 27.638 14.808 -7.084 -0.123 -0.406 CAH BQQ 10 BQQ CAI C9 C 0 1 N N N -24.804 29.026 15.389 -6.567 0.139 1.011 CAI BQQ 11 BQQ CAQ C10 C 0 1 N N N -27.475 30.290 8.548 1.672 2.211 0.121 CAQ BQQ 12 BQQ CAS C11 C 0 1 Y N N -24.655 29.465 4.617 5.487 -1.056 0.496 CAS BQQ 13 BQQ CAT C12 C 0 1 Y N N -25.174 28.905 6.935 3.347 -0.273 -0.236 CAT BQQ 14 BQQ CAU C13 C 0 1 Y N N -24.821 29.538 10.665 -0.595 -0.543 0.036 CAU BQQ 15 BQQ CAV C14 C 0 1 Y N N -26.273 29.830 8.948 1.111 0.912 0.043 CAV BQQ 16 BQQ CAW C15 C 0 1 Y N N -25.264 29.229 8.245 1.877 -0.225 -0.120 CAW BQQ 17 BQQ NAB N2 N 0 1 N N N -24.238 30.349 3.692 6.289 -1.814 1.353 NAB BQQ 18 BQQ NAK N3 N 0 1 Y N N -25.466 27.249 5.170 5.316 0.417 -1.338 NAK BQQ 19 BQQ NAL N4 N 0 1 Y N N -26.010 29.982 10.262 -0.202 0.685 0.119 NAL BQQ 20 BQQ NAM N5 N 0 1 N N N -23.185 27.326 14.849 -6.268 -1.170 -1.037 NAM BQQ 21 BQQ NAO N6 N 0 1 N N N -24.455 29.617 11.946 -1.918 -0.959 0.095 NAO BQQ 22 BQQ OAC O2 O 0 1 N N N -28.124 31.081 9.237 2.878 2.351 0.155 OAC BQQ 23 BQQ SAP S1 S 0 1 Y N N -24.016 28.886 9.359 0.788 -1.610 -0.172 SAP BQQ 24 BQQ H1 H1 H 0 1 N N N -22.883 29.543 15.852 -4.802 0.771 1.865 H1 BQQ 25 BQQ H3 H3 H 0 1 N N N -22.188 30.245 13.903 -4.406 -1.421 0.903 H3 BQQ 26 BQQ H4 H4 H 0 1 N N N -22.222 27.855 13.059 -4.764 0.142 -1.695 H4 BQQ 27 BQQ H5 H5 H 0 1 N N N -21.452 28.477 14.558 -4.271 -1.563 -1.560 H5 BQQ 28 BQQ H6 H6 H 0 1 N N N -29.100 30.161 7.159 0.533 3.659 1.197 H6 BQQ 29 BQQ H7 H7 H 0 1 N N N -27.468 30.021 6.423 1.281 4.267 -0.299 H7 BQQ 30 BQQ H8 H8 H 0 1 N N N -28.154 28.647 7.354 -0.147 3.207 -0.384 H8 BQQ 31 BQQ H9 H9 H 0 1 N N N -24.962 27.901 3.176 7.135 -0.302 -0.642 H9 BQQ 32 BQQ H10 H10 H 0 1 N N N -25.874 26.901 7.257 3.430 1.058 -1.921 H10 BQQ 33 BQQ H11 H11 H 0 1 N N N -24.460 30.817 6.273 3.630 -1.623 1.429 H11 BQQ 34 BQQ H12 H12 H 0 1 N N N -24.978 27.616 13.768 -8.123 -0.450 -0.359 H12 BQQ 35 BQQ H13 H13 H 0 1 N N N -25.180 26.904 15.405 -7.017 0.793 -0.992 H13 BQQ 36 BQQ H14 H14 H 0 1 N N N -25.647 29.522 14.887 -6.659 -0.770 1.605 H14 BQQ 37 BQQ H15 H15 H 0 1 N N N -25.015 28.946 16.466 -7.152 0.935 1.470 H15 BQQ 38 BQQ H16 H16 H 0 1 N N N -24.015 31.217 4.136 7.253 -1.816 1.241 H16 BQQ 39 BQQ H17 H17 H 0 1 N N N -23.425 29.992 3.232 5.882 -2.338 2.061 H17 BQQ 40 BQQ H18 H18 H 0 1 N N N -23.039 26.408 14.480 -6.621 -1.399 -1.954 H18 BQQ 41 BQQ H20 H20 H 0 1 N N N -25.167 29.767 12.632 -2.133 -1.902 0.025 H20 BQQ 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 BQQ NAB CAS SING N N 1 BQQ CAE CAS DOUB Y N 2 BQQ CAE NAK SING Y N 3 BQQ CAS CAG SING Y N 4 BQQ NAK CAF DOUB Y N 5 BQQ CAG CAT DOUB Y N 6 BQQ CAF CAT SING Y N 7 BQQ CAT CAW SING N N 8 BQQ CAA CAQ SING N N 9 BQQ CAW CAV DOUB Y N 10 BQQ CAW SAP SING Y N 11 BQQ CAQ CAV SING N N 12 BQQ CAQ OAC DOUB N N 13 BQQ CAV NAL SING Y N 14 BQQ SAP CAU SING Y N 15 BQQ NAL CAU DOUB Y N 16 BQQ CAU NAO SING N N 17 BQQ O C DOUB N N 18 BQQ NAO C SING N N 19 BQQ C CA SING N N 20 BQQ CA CB SING N N 21 BQQ CA N SING N N 22 BQQ CB NAM SING N N 23 BQQ CAH NAM SING N N 24 BQQ CAH CAI SING N N 25 BQQ N CAI SING N N 26 BQQ N H1 SING N N 27 BQQ CA H3 SING N N 28 BQQ CB H4 SING N N 29 BQQ CB H5 SING N N 30 BQQ CAA H6 SING N N 31 BQQ CAA H7 SING N N 32 BQQ CAA H8 SING N N 33 BQQ CAE H9 SING N N 34 BQQ CAF H10 SING N N 35 BQQ CAG H11 SING N N 36 BQQ CAH H12 SING N N 37 BQQ CAH H13 SING N N 38 BQQ CAI H14 SING N N 39 BQQ CAI H15 SING N N 40 BQQ NAB H16 SING N N 41 BQQ NAB H17 SING N N 42 BQQ NAM H18 SING N N 43 BQQ 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 BQQ 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-/m0/s1" BQQ InChIKey InChI 1.03 CTUFUQNJXFRTNL-NSHDSACASA-N BQQ SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1nc(NC(=O)[C@@H]2CNCCN2)sc1c3cncc(N)c3" BQQ SMILES CACTVS 3.385 "CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cncc(N)c3" BQQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1c(sc(n1)NC(=O)[C@@H]2CNCCN2)c3cc(cnc3)N" BQQ 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 BQQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{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 BQQ "Create component" 2017-10-12 EBI BQQ "Initial release" 2018-10-31 RCSB #