data_7JK # _chem_comp.id 7JK _chem_comp.name "6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "8-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]-3H-quinazolin-4-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 384.452 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7JK _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 5P9S _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 7JK C4 C1 C 0 1 N N N 29.096 -30.328 2.481 -3.413 1.506 -0.433 C4 7JK 1 7JK C5 C2 C 0 1 Y N N 26.786 -30.822 5.425 0.028 1.606 0.924 C5 7JK 2 7JK C6 C3 C 0 1 Y N N 26.216 -29.588 5.064 0.397 0.573 0.112 C6 7JK 3 7JK C8 C4 C 0 1 N N N 26.400 -31.690 6.551 0.986 2.270 1.880 C8 7JK 4 7JK C13 C5 C 0 1 Y N N 24.256 -26.679 6.494 3.146 -1.992 0.037 C13 7JK 5 7JK C15 C6 C 0 1 Y N N 23.019 -28.741 6.863 4.134 0.229 -0.074 C15 7JK 6 7JK C22 C7 C 0 1 N N N 30.511 -30.968 4.310 -3.738 -0.924 -0.504 C22 7JK 7 7JK C26 C8 C 0 1 N N N 31.570 -30.091 2.311 -5.681 0.657 -0.821 C26 7JK 8 7JK C1 C9 C 0 1 Y N N 28.056 -30.228 3.537 -2.000 1.284 -0.117 C1 7JK 9 7JK C2 C10 C 0 1 Y N N 27.850 -31.186 4.531 -1.277 1.996 0.798 C2 7JK 10 7JK S3 S1 S 0 1 Y N N 26.987 -28.963 3.725 -0.977 0.061 -0.858 S3 7JK 11 7JK O7 O1 O 0 1 N N N 28.843 -30.055 1.286 -3.836 2.640 -0.567 O7 7JK 12 7JK C9 C11 C 0 1 Y N N 25.144 -28.837 5.705 1.747 -0.025 0.056 C9 7JK 13 7JK N10 N1 N 0 1 N N N 20.913 -28.654 8.113 6.539 0.404 -0.198 N10 7JK 14 7JK O11 O2 O 0 1 N N N 24.463 -25.321 6.575 3.278 -3.345 0.069 O11 7JK 15 7JK C12 C12 C 0 1 Y N N 25.258 -27.431 5.850 1.895 -1.418 0.088 C12 7JK 16 7JK C14 C13 C 0 1 Y N N 24.015 -29.492 6.237 2.867 0.798 -0.027 C14 7JK 17 7JK C16 C14 C 0 1 Y N N 23.106 -27.324 7.014 4.285 -1.176 -0.042 C16 7JK 18 7JK N17 N2 N 0 1 N N N 22.103 -26.601 7.678 5.532 -1.705 -0.089 N17 7JK 19 7JK C18 C15 C 0 1 N N N 21.107 -27.278 8.207 6.589 -0.954 -0.163 C18 7JK 20 7JK C19 C16 C 0 1 N N N 21.848 -29.448 7.414 5.351 1.051 -0.157 C19 7JK 21 7JK O20 O3 O 0 1 N N N 21.686 -30.677 7.320 5.292 2.267 -0.189 O20 7JK 22 7JK N21 N3 N 0 1 N N N 30.386 -30.712 2.883 -4.244 0.455 -0.580 N21 7JK 23 7JK C23 C17 C 0 1 N N N 31.846 -31.596 4.750 -4.600 -1.704 0.494 C23 7JK 24 7JK N24 N4 N 0 1 N N N 32.995 -30.863 4.233 -6.014 -1.581 0.115 N24 7JK 25 7JK C25 C18 C 0 1 N N N 32.924 -30.685 2.783 -6.467 -0.186 0.189 C25 7JK 26 7JK C27 C19 C 0 1 N N N 34.246 -31.427 4.690 -6.859 -2.453 0.942 C27 7JK 27 7JK H1 H1 H 0 1 N N N 26.983 -31.416 7.443 1.443 3.133 1.396 H1 7JK 28 7JK H2 H2 H 0 1 N N N 25.328 -31.563 6.761 0.444 2.596 2.768 H2 7JK 29 7JK H3 H3 H 0 1 N N N 26.601 -32.740 6.290 1.762 1.561 2.168 H3 7JK 30 7JK H4 H4 H 0 1 N N N 30.395 -30.010 4.839 -3.800 -1.391 -1.486 H4 7JK 31 7JK H5 H5 H 0 1 N N N 29.700 -31.650 4.605 -2.701 -0.918 -0.166 H5 7JK 32 7JK H6 H6 H 0 1 N N N 31.556 -29.024 2.577 -5.930 1.710 -0.692 H6 7JK 33 7JK H7 H7 H 0 1 N N N 31.515 -30.197 1.218 -5.930 0.341 -1.834 H7 7JK 34 7JK H8 H8 H 0 1 N N N 28.425 -32.096 4.618 -1.702 2.803 1.377 H8 7JK 35 7JK H9 H9 H 0 1 N N N 20.114 -29.078 8.539 7.363 0.914 -0.253 H9 7JK 36 7JK H10 H10 H 0 1 N N N 23.731 -24.915 7.025 3.359 -3.711 0.960 H10 7JK 37 7JK H11 H11 H 0 1 N N N 26.130 -26.927 5.459 1.020 -2.048 0.153 H11 7JK 38 7JK H12 H12 H 0 1 N N N 23.922 -30.565 6.161 2.752 1.872 -0.052 H12 7JK 39 7JK H13 H13 H 0 1 N N N 20.373 -26.716 8.765 7.556 -1.432 -0.198 H13 7JK 40 7JK H14 H14 H 0 1 N N N 31.890 -32.631 4.380 -4.310 -2.755 0.482 H14 7JK 41 7JK H15 H15 H 0 1 N N N 31.892 -31.598 5.849 -4.455 -1.298 1.495 H15 7JK 42 7JK H17 H17 H 0 1 N N N 33.064 -31.664 2.302 -6.296 0.199 1.195 H17 7JK 43 7JK H18 H18 H 0 1 N N N 33.732 -30.006 2.473 -7.530 -0.135 -0.044 H18 7JK 44 7JK H19 H19 H 0 1 N N N 34.224 -31.530 5.785 -6.752 -2.174 1.991 H19 7JK 45 7JK H20 H20 H 0 1 N N N 34.391 -32.416 4.231 -7.900 -2.343 0.641 H20 7JK 46 7JK H21 H21 H 0 1 N N N 35.074 -30.764 4.401 -6.550 -3.490 0.810 H21 7JK 47 # # 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 7JK O7 C4 DOUB N N 1 7JK C26 C25 SING N N 2 7JK C26 N21 SING N N 3 7JK C4 N21 SING N N 4 7JK C4 C1 SING N N 5 7JK C25 N24 SING N N 6 7JK N21 C22 SING N N 7 7JK C1 S3 SING Y N 8 7JK C1 C2 DOUB Y N 9 7JK S3 C6 SING Y N 10 7JK N24 C27 SING N N 11 7JK N24 C23 SING N N 12 7JK C22 C23 SING N N 13 7JK C2 C5 SING Y N 14 7JK C6 C5 DOUB Y N 15 7JK C6 C9 SING N N 16 7JK C5 C8 SING N N 17 7JK C9 C12 DOUB Y N 18 7JK C9 C14 SING Y N 19 7JK C12 C13 SING Y N 20 7JK C14 C15 DOUB Y N 21 7JK C13 O11 SING N N 22 7JK C13 C16 DOUB Y N 23 7JK C15 C16 SING Y N 24 7JK C15 C19 SING N N 25 7JK C16 N17 SING N N 26 7JK O20 C19 DOUB N N 27 7JK C19 N10 SING N N 28 7JK N17 C18 DOUB N N 29 7JK N10 C18 SING N N 30 7JK C8 H1 SING N N 31 7JK C8 H2 SING N N 32 7JK C8 H3 SING N N 33 7JK C22 H4 SING N N 34 7JK C22 H5 SING N N 35 7JK C26 H6 SING N N 36 7JK C26 H7 SING N N 37 7JK C2 H8 SING N N 38 7JK N10 H9 SING N N 39 7JK O11 H10 SING N N 40 7JK C12 H11 SING N N 41 7JK C14 H12 SING N N 42 7JK C18 H13 SING N N 43 7JK C23 H14 SING N N 44 7JK C23 H15 SING N N 45 7JK C25 H17 SING N N 46 7JK C25 H18 SING N N 47 7JK C27 H19 SING N N 48 7JK C27 H20 SING N N 49 7JK C27 H21 SING N N 50 # # 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 7JK InChI InChI 1.03 "InChI=1S/C19H20N4O3S/c1-11-7-15(19(26)23-5-3-22(2)4-6-23)27-17(11)12-8-13-16(14(24)9-12)20-10-21-18(13)25/h7-10,24H,3-6H2,1-2H3,(H,20,21,25)" 7JK InChIKey InChI 1.03 DNJWFDOPNCCIRY-UHFFFAOYSA-N 7JK SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)C(=O)c2sc(c(C)c2)c3cc(O)c4N=CNC(=O)c4c3" 7JK SMILES CACTVS 3.385 "CN1CCN(CC1)C(=O)c2sc(c(C)c2)c3cc(O)c4N=CNC(=O)c4c3" 7JK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(sc1c2cc3c(c(c2)O)N=CNC3=O)C(=O)N4CCN(CC4)C" 7JK SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(sc1c2cc3c(c(c2)O)N=CNC3=O)C(=O)N4CCN(CC4)C" # _pdbx_chem_comp_identifier.comp_id 7JK _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 "6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7JK "Create component" 2016-11-02 RCSB 7JK "Initial release" 2017-11-22 RCSB 7JK "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7JK _pdbx_chem_comp_synonyms.name "8-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]-3H-quinazolin-4-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##