data_6KD # _chem_comp.id 6KD _chem_comp.name "N-(2-isopropoxy-3-(4-methylpiperazine-1-carbonyl)phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-22 _chem_comp.pdbx_modified_date 2016-07-22 _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 455.530 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6KD _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 5JGD _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 6KD C1 C1 C 0 1 N N N -20.026 51.419 20.211 -6.221 0.342 -0.509 C1 6KD 1 6KD C2 C2 C 0 1 N N N -20.689 52.743 19.660 -6.613 0.811 0.896 C2 6KD 2 6KD C4 C3 C 0 1 N N N -20.554 55.186 19.600 -7.071 0.043 3.146 C4 6KD 3 6KD C5 C4 C 0 1 N N N -18.537 53.849 19.695 -5.166 -0.835 1.935 C5 6KD 4 6KD C6 C5 C 0 1 N N N -17.872 52.591 20.297 -4.711 -1.372 0.566 C6 6KD 5 6KD N3 N1 N 0 1 N N N -19.944 53.945 20.113 -6.539 -0.323 1.827 N3 6KD 6 6KD C8 C6 C 0 1 N N N -17.922 50.152 19.991 -3.908 0.045 -1.268 C8 6KD 7 6KD C10 C7 C 0 1 Y N N -17.712 49.346 18.734 -2.633 -0.696 -1.252 C10 6KD 8 6KD C11 C8 C 0 1 Y N N -16.457 49.179 18.082 -1.419 -0.005 -1.153 C11 6KD 9 6KD C13 C9 C 0 1 N N N -15.081 51.208 18.552 -1.313 1.919 0.236 C13 6KD 10 6KD C14 C10 C 0 1 N N N -15.098 51.761 17.142 -0.477 3.200 0.174 C14 6KD 11 6KD C15 C11 C 0 1 N N N -13.784 51.419 19.284 -2.715 2.250 0.753 C15 6KD 12 6KD O34 O1 O 0 1 N N N -8.834 49.492 14.483 7.741 0.795 0.929 O34 6KD 13 6KD C33 C12 C 0 1 N N N -9.949 49.501 15.010 6.803 0.019 0.868 C33 6KD 14 6KD C27 C13 C 0 1 Y N N -11.007 48.584 14.704 5.559 0.429 0.325 C27 6KD 15 6KD S26 S1 S 0 1 Y N N -10.979 47.292 13.557 5.043 1.970 -0.341 S26 6KD 16 6KD C25 C14 C 0 1 Y N N -12.588 46.844 13.919 3.476 1.399 -0.677 C25 6KD 17 6KD N31 N2 N 0 1 N N N -10.295 50.429 15.983 6.929 -1.249 1.311 N31 6KD 18 6KD C30 C15 C 0 1 N N N -11.510 50.474 16.593 5.877 -2.103 1.238 C30 6KD 19 6KD N29 N3 N 0 1 N N N -12.512 49.660 16.351 4.730 -1.743 0.748 N29 6KD 20 6KD C28 C16 C 0 1 Y N N -12.241 48.652 15.344 4.519 -0.487 0.275 C28 6KD 21 6KD C24 C17 C 0 1 Y N N -13.153 47.636 14.880 3.324 0.102 -0.310 C24 6KD 22 6KD C22 C18 C 0 1 N N N -14.587 47.409 15.345 2.068 -0.641 -0.488 C22 6KD 23 6KD O23 O2 O 0 1 N N N -15.264 46.503 14.847 1.994 -1.804 -0.139 O23 6KD 24 6KD N20 N4 N 0 1 N N N -15.051 48.264 16.321 0.998 -0.033 -1.039 N20 6KD 25 6KD C19 C19 C 0 1 Y N N -16.343 48.379 16.927 -0.221 -0.716 -1.139 C19 6KD 26 6KD O12 O3 O 0 1 N N N -15.296 49.768 18.569 -1.410 1.349 -1.071 O12 6KD 27 6KD C18 C20 C 0 1 Y N N -17.484 47.748 16.413 -0.236 -2.100 -1.223 C18 6KD 28 6KD C17 C21 C 0 1 Y N N -18.711 47.906 17.051 -1.438 -2.781 -1.322 C17 6KD 29 6KD C16 C22 C 0 1 Y N N -18.823 48.689 18.197 -2.631 -2.092 -1.330 C16 6KD 30 6KD O9 O4 O 0 1 N N N -17.480 49.715 21.038 -4.058 0.981 -2.030 O9 6KD 31 6KD N7 N5 N 0 1 N N N -18.578 51.350 19.914 -4.907 -0.314 -0.437 N7 6KD 32 6KD H1 H1 H 0 1 N N N -20.166 51.381 21.301 -6.964 -0.366 -0.879 H1 6KD 33 6KD H2 H2 H 0 1 N N N -20.524 50.555 19.747 -6.167 1.199 -1.179 H2 6KD 34 6KD H3 H3 H 0 1 N N N -21.725 52.804 20.025 -5.928 1.594 1.222 H3 6KD 35 6KD H4 H4 H 0 1 N N N -20.689 52.714 18.560 -7.631 1.202 0.879 H4 6KD 36 6KD H5 H5 H 0 1 N N N -19.977 56.053 19.955 -8.113 0.346 3.047 H5 6KD 37 6KD H6 H6 H 0 1 N N N -20.550 55.169 18.500 -7.004 -0.815 3.815 H6 6KD 38 6KD H7 H7 H 0 1 N N N -21.590 55.262 19.962 -6.490 0.869 3.556 H7 6KD 39 6KD H8 H8 H 0 1 N N N -18.490 53.792 18.597 -5.135 -1.638 2.671 H8 6KD 40 6KD H9 H9 H 0 1 N N N -17.996 54.743 20.039 -4.502 -0.029 2.247 H9 6KD 41 6KD H10 H10 H 0 1 N N N -16.834 52.533 19.939 -3.657 -1.647 0.612 H10 6KD 42 6KD H11 H11 H 0 1 N N N -17.877 52.678 21.394 -5.306 -2.246 0.299 H11 6KD 43 6KD H13 H13 H 0 1 N N N -15.884 51.697 19.123 -0.836 1.207 0.909 H13 6KD 44 6KD H14 H14 H 0 1 N N N -14.933 52.848 17.172 -0.954 3.912 -0.499 H14 6KD 45 6KD H15 H15 H 0 1 N N N -14.301 51.285 16.552 -0.404 3.635 1.170 H15 6KD 46 6KD H16 H16 H 0 1 N N N -16.073 51.551 16.678 0.521 2.964 -0.195 H16 6KD 47 6KD H17 H17 H 0 1 N N N -13.858 50.989 20.294 -3.279 1.327 0.887 H17 6KD 48 6KD H18 H18 H 0 1 N N N -12.969 50.925 18.735 -2.636 2.770 1.708 H18 6KD 49 6KD H19 H19 H 0 1 N N N -13.576 52.497 19.358 -3.227 2.888 0.032 H19 6KD 50 6KD H20 H20 H 0 1 N N N -13.103 46.024 13.441 2.697 1.997 -1.126 H20 6KD 51 6KD H21 H21 H 0 1 N N N -9.609 51.105 16.252 7.773 -1.550 1.683 H21 6KD 52 6KD H22 H22 H 0 1 N N N -11.663 51.242 17.337 5.998 -3.115 1.597 H22 6KD 53 6KD H23 H23 H 0 1 N N N -14.371 48.913 16.663 1.072 0.877 -1.367 H23 6KD 54 6KD H24 H24 H 0 1 N N N -17.411 47.140 15.523 0.694 -2.649 -1.212 H24 6KD 55 6KD H25 H25 H 0 1 N N N -19.587 47.415 16.652 -1.440 -3.859 -1.388 H25 6KD 56 6KD H26 H26 H 0 1 N N N -19.784 48.790 18.679 -3.564 -2.629 -1.408 H26 6KD 57 # 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 6KD S26 C25 SING Y N 1 6KD S26 C27 SING Y N 2 6KD C25 C24 DOUB Y N 3 6KD O34 C33 DOUB N N 4 6KD C27 C33 SING N N 5 6KD C27 C28 DOUB Y N 6 6KD O23 C22 DOUB N N 7 6KD C24 C28 SING Y N 8 6KD C24 C22 SING N N 9 6KD C33 N31 SING N N 10 6KD C28 N29 SING N N 11 6KD C22 N20 SING N N 12 6KD N31 C30 SING N N 13 6KD N20 C19 SING N N 14 6KD N29 C30 DOUB N N 15 6KD C18 C19 SING Y N 16 6KD C18 C17 DOUB Y N 17 6KD C19 C11 DOUB Y N 18 6KD C17 C16 SING Y N 19 6KD C14 C13 SING N N 20 6KD C11 O12 SING N N 21 6KD C11 C10 SING Y N 22 6KD C16 C10 DOUB Y N 23 6KD C13 O12 SING N N 24 6KD C13 C15 SING N N 25 6KD C10 C8 SING N N 26 6KD C4 N3 SING N N 27 6KD C2 N3 SING N N 28 6KD C2 C1 SING N N 29 6KD C5 N3 SING N N 30 6KD C5 C6 SING N N 31 6KD N7 C8 SING N N 32 6KD N7 C1 SING N N 33 6KD N7 C6 SING N N 34 6KD C8 O9 DOUB N N 35 6KD C1 H1 SING N N 36 6KD C1 H2 SING N N 37 6KD C2 H3 SING N N 38 6KD C2 H4 SING N N 39 6KD C4 H5 SING N N 40 6KD C4 H6 SING N N 41 6KD C4 H7 SING N N 42 6KD C5 H8 SING N N 43 6KD C5 H9 SING N N 44 6KD C6 H10 SING N N 45 6KD C6 H11 SING N N 46 6KD C13 H13 SING N N 47 6KD C14 H14 SING N N 48 6KD C14 H15 SING N N 49 6KD C14 H16 SING N N 50 6KD C15 H17 SING N N 51 6KD C15 H18 SING N N 52 6KD C15 H19 SING N N 53 6KD C25 H20 SING N N 54 6KD N31 H21 SING N N 55 6KD C30 H22 SING N N 56 6KD N20 H23 SING N N 57 6KD C18 H24 SING N N 58 6KD C17 H25 SING N N 59 6KD C16 H26 SING N N 60 # 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 6KD SMILES ACDLabs 12.01 "C1CN(C)CCN1C(=O)c4c(OC(C)C)c(NC(c3csc2C(=O)NC=Nc23)=O)ccc4" 6KD InChI InChI 1.03 "InChI=1S/C22H25N5O4S/c1-13(2)31-18-14(22(30)27-9-7-26(3)8-10-27)5-4-6-16(18)25-20(28)15-11-32-19-17(15)23-12-24-21(19)29/h4-6,11-13H,7-10H2,1-3H3,(H,25,28)(H,23,24,29)" 6KD InChIKey InChI 1.03 MJJJFOLDERHCND-UHFFFAOYSA-N 6KD SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1c(NC(=O)c2csc3C(=O)NC=Nc23)cccc1C(=O)N4CCN(C)CC4" 6KD SMILES CACTVS 3.385 "CC(C)Oc1c(NC(=O)c2csc3C(=O)NC=Nc23)cccc1C(=O)N4CCN(C)CC4" 6KD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)Oc1c(cccc1NC(=O)c2csc3c2N=CNC3=O)C(=O)N4CCN(CC4)C" 6KD SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)Oc1c(cccc1NC(=O)c2csc3c2N=CNC3=O)C(=O)N4CCN(CC4)C" # 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 6KD "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-(4-methylpiperazine-1-carbonyl)-2-[(propan-2-yl)oxy]phenyl}-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide" 6KD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[3-(4-methylpiperazin-1-yl)carbonyl-2-propan-2-yloxy-phenyl]-4-oxidanylidene-3~{H}-thieno[3,2-d]pyrimidine-7-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 6KD "Create component" 2016-04-22 RCSB 6KD "Initial release" 2016-07-27 RCSB #