data_6JV # _chem_comp.id 6JV _chem_comp.name "N-(2-methoxy-4-{[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}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 "C23 H28 N6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-20 _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 484.571 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6JV _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 5JGB _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 6JV C2 C1 C 0 1 Y N N -11.903 -48.793 -15.358 -5.669 -1.451 -0.183 C2 6JV 1 6JV C3 C2 C 0 1 Y N N -10.605 -48.767 -14.868 -7.013 -1.484 0.152 C3 6JV 2 6JV C4 C3 C 0 1 N N N -9.649 -49.755 -15.234 -7.757 -2.659 -0.126 C4 6JV 3 6JV C6 C4 C 0 1 N N N -11.421 -50.738 -16.587 -5.807 -3.617 -1.006 C6 6JV 4 6JV N1 N1 N 0 1 N N N -12.350 -49.862 -16.292 -5.112 -2.548 -0.762 N1 6JV 5 6JV C8 C5 C 0 1 Y N N -11.980 -46.893 -14.018 -5.930 0.697 0.747 C8 6JV 6 6JV C9 C6 C 0 1 Y N N -12.693 -47.701 -14.855 -5.065 -0.176 0.172 C9 6JV 7 6JV C10 C7 C 0 1 Y N N -17.003 -47.387 -16.407 -0.881 0.546 0.190 C10 6JV 8 6JV C11 C8 C 0 1 Y N N -18.254 -47.497 -17.004 0.468 0.795 0.070 C11 6JV 9 6JV C12 C9 C 0 1 Y N N -18.555 -48.571 -17.849 0.927 2.107 -0.072 C12 6JV 10 6JV C13 C10 C 0 1 Y N N -17.578 -49.543 -18.098 0.015 3.166 -0.092 C13 6JV 11 6JV C14 C11 C 0 1 Y N N -16.314 -49.438 -17.507 -1.337 2.911 0.029 C14 6JV 12 6JV O74 O1 O 0 1 N N N -8.486 -49.778 -14.827 -8.942 -2.725 0.155 O74 6JV 13 6JV N5 N2 N 0 1 N N N -10.146 -50.720 -16.107 -7.128 -3.701 -0.707 N5 6JV 14 6JV S7 S1 S 0 1 Y N N -10.373 -47.416 -13.815 -7.492 0.038 0.887 S7 6JV 15 6JV C18 C12 C 0 1 N N N -14.136 -47.431 -15.186 -3.649 0.138 -0.068 C18 6JV 16 6JV O19 O2 O 0 1 N N N -14.723 -46.475 -14.670 -2.923 -0.689 -0.588 O19 6JV 17 6JV N20 N3 N 0 1 N N N -14.712 -48.304 -16.069 -3.156 1.341 0.286 N20 6JV 18 6JV C21 C13 C 0 1 Y N N -16.015 -48.349 -16.646 -1.790 1.597 0.165 C21 6JV 19 6JV O15 O3 O 0 1 N N N -15.295 -50.344 -17.675 -2.227 3.938 0.010 O15 6JV 20 6JV C22 C14 C 0 1 N N N -14.755 -50.526 -18.992 -1.694 5.256 -0.138 C22 6JV 21 6JV C17 C15 C 0 1 N N N -19.909 -48.681 -18.505 2.373 2.375 -0.200 C17 6JV 22 6JV O16 O4 O 0 1 N N N -19.996 -48.980 -19.695 2.771 3.517 -0.324 O16 6JV 23 6JV N23 N4 N 0 1 N N N -20.995 -48.423 -17.756 3.252 1.353 -0.181 N23 6JV 24 6JV C24 C16 C 0 1 N N N -22.052 -49.409 -17.498 4.687 1.619 -0.308 C24 6JV 25 6JV C25 C17 C 0 1 N N N -23.145 -49.450 -18.589 5.457 0.298 -0.256 C25 6JV 26 6JV C26 C18 C 0 1 N N N -24.614 -49.375 -18.095 6.956 0.576 -0.389 C26 6JV 27 6JV N27 N5 N 0 1 N N N -25.626 -49.735 -19.114 7.695 -0.693 -0.338 N27 6JV 28 6JV C32 C19 C 0 1 N N N -26.700 -50.590 -18.543 9.106 -0.494 -0.698 C32 6JV 29 6JV C31 C20 C 0 1 N N N -27.731 -50.986 -19.642 9.821 -1.847 -0.711 C31 6JV 30 6JV N30 N6 N 0 1 N N N -28.314 -49.788 -20.275 9.701 -2.475 0.613 N30 6JV 31 6JV C33 C21 C 0 1 N N N -29.293 -50.166 -21.293 10.440 -3.743 0.663 C33 6JV 32 6JV C29 C22 C 0 1 N N N -27.249 -48.953 -20.859 8.290 -2.673 0.972 C29 6JV 33 6JV C28 C23 C 0 1 N N N -26.219 -48.534 -19.774 7.575 -1.320 0.985 C28 6JV 34 6JV H1 H1 H 0 1 N N N -11.687 -51.537 -17.264 -5.320 -4.463 -1.467 H1 6JV 35 6JV H2 H2 H 0 1 N N N -12.390 -46.017 -13.537 -5.660 1.689 1.075 H2 6JV 36 6JV H3 H3 H 0 1 N N N -16.792 -46.553 -15.754 -1.234 -0.469 0.299 H3 6JV 37 6JV H4 H4 H 0 1 N N N -19.004 -46.743 -16.813 1.172 -0.024 0.085 H4 6JV 38 6JV H5 H5 H 0 1 N N N -17.801 -50.376 -18.748 0.366 4.181 -0.201 H5 6JV 39 6JV H6 H6 H 0 1 N N N -9.526 -51.448 -16.401 -7.619 -4.515 -0.901 H6 6JV 40 6JV H7 H7 H 0 1 N N N -14.109 -49.045 -16.363 -3.750 2.028 0.626 H7 6JV 41 6JV H8 H8 H 0 1 N N N -13.953 -51.279 -18.959 -1.018 5.469 0.690 H8 6JV 42 6JV H9 H9 H 0 1 N N N -15.551 -50.867 -19.671 -1.149 5.324 -1.079 H9 6JV 43 6JV H10 H10 H 0 1 N N N -14.347 -49.572 -19.356 -2.509 5.980 -0.137 H10 6JV 44 6JV H11 H11 H 0 1 N N N -21.088 -47.512 -17.354 2.934 0.442 -0.082 H11 6JV 45 6JV H12 H12 H 0 1 N N N -22.529 -49.163 -16.538 4.882 2.116 -1.258 H12 6JV 46 6JV H13 H13 H 0 1 N N N -21.589 -50.405 -17.433 5.011 2.262 0.511 H13 6JV 47 6JV H14 H14 H 0 1 N N N -23.027 -50.391 -19.146 5.262 -0.199 0.695 H14 6JV 48 6JV H15 H15 H 0 1 N N N -22.975 -48.599 -19.265 5.132 -0.344 -1.074 H15 6JV 49 6JV H16 H16 H 0 1 N N N -24.812 -48.345 -17.763 7.150 1.072 -1.339 H16 6JV 50 6JV H17 H17 H 0 1 N N N -24.725 -50.062 -17.243 7.280 1.218 0.430 H17 6JV 51 6JV H19 H19 H 0 1 N N N -27.217 -50.036 -17.746 9.169 -0.040 -1.687 H19 6JV 52 6JV H20 H20 H 0 1 N N N -26.251 -51.502 -18.124 9.579 0.160 0.034 H20 6JV 53 6JV H21 H21 H 0 1 N N N -28.536 -51.579 -19.183 9.365 -2.493 -1.462 H21 6JV 54 6JV H22 H22 H 0 1 N N N -27.224 -51.589 -20.410 10.875 -1.700 -0.950 H22 6JV 55 6JV H24 H24 H 0 1 N N N -30.077 -50.788 -20.836 11.495 -3.558 0.458 H24 6JV 56 6JV H25 H25 H 0 1 N N N -29.747 -49.259 -21.720 10.335 -4.187 1.653 H25 6JV 57 6JV H26 H26 H 0 1 N N N -28.792 -50.735 -22.090 10.040 -4.427 -0.086 H26 6JV 58 6JV H27 H27 H 0 1 N N N -26.733 -49.524 -21.645 7.817 -3.328 0.240 H27 6JV 59 6JV H28 H28 H 0 1 N N N -27.698 -48.050 -21.297 8.227 -3.127 1.961 H28 6JV 60 6JV H29 H29 H 0 1 N N N -25.416 -47.949 -20.246 8.031 -0.675 1.736 H29 6JV 61 6JV H30 H30 H 0 1 N N N -26.725 -47.918 -19.015 6.522 -1.468 1.223 H30 6JV 62 # 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 6JV C33 N30 SING N N 1 6JV C29 N30 SING N N 2 6JV C29 C28 SING N N 3 6JV N30 C31 SING N N 4 6JV C28 N27 SING N N 5 6JV O16 C17 DOUB N N 6 6JV C31 C32 SING N N 7 6JV N27 C32 SING N N 8 6JV N27 C26 SING N N 9 6JV C22 O15 SING N N 10 6JV C25 C26 SING N N 11 6JV C25 C24 SING N N 12 6JV C17 C12 SING N N 13 6JV C17 N23 SING N N 14 6JV C13 C12 DOUB Y N 15 6JV C13 C14 SING Y N 16 6JV C12 C11 SING Y N 17 6JV N23 C24 SING N N 18 6JV O15 C14 SING N N 19 6JV C14 C21 DOUB Y N 20 6JV C11 C10 DOUB Y N 21 6JV C21 C10 SING Y N 22 6JV C21 N20 SING N N 23 6JV C6 N1 DOUB N N 24 6JV C6 N5 SING N N 25 6JV N1 C2 SING N N 26 6JV N5 C4 SING N N 27 6JV N20 C18 SING N N 28 6JV C2 C3 DOUB Y N 29 6JV C2 C9 SING Y N 30 6JV C4 C3 SING N N 31 6JV C4 O74 DOUB N N 32 6JV C18 C9 SING N N 33 6JV C18 O19 DOUB N N 34 6JV C3 S7 SING Y N 35 6JV C9 C8 DOUB Y N 36 6JV C8 S7 SING Y N 37 6JV C6 H1 SING N N 38 6JV C8 H2 SING N N 39 6JV C10 H3 SING N N 40 6JV C11 H4 SING N N 41 6JV C13 H5 SING N N 42 6JV N5 H6 SING N N 43 6JV N20 H7 SING N N 44 6JV C22 H8 SING N N 45 6JV C22 H9 SING N N 46 6JV C22 H10 SING N N 47 6JV N23 H11 SING N N 48 6JV C24 H12 SING N N 49 6JV C24 H13 SING N N 50 6JV C25 H14 SING N N 51 6JV C25 H15 SING N N 52 6JV C26 H16 SING N N 53 6JV C26 H17 SING N N 54 6JV C32 H19 SING N N 55 6JV C32 H20 SING N N 56 6JV C31 H21 SING N N 57 6JV C31 H22 SING N N 58 6JV C33 H24 SING N N 59 6JV C33 H25 SING N N 60 6JV C33 H26 SING N N 61 6JV C29 H27 SING N N 62 6JV C29 H28 SING N N 63 6JV C28 H29 SING N N 64 6JV C28 H30 SING N N 65 # 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 6JV SMILES ACDLabs 12.01 "c14c(scc1C(=O)Nc2ccc(cc2OC)C(NCCCN3CCN(C)CC3)=O)C(=O)NC=N4" 6JV InChI InChI 1.03 "InChI=1S/C23H28N6O4S/c1-28-8-10-29(11-9-28)7-3-6-24-21(30)15-4-5-17(18(12-15)33-2)27-22(31)16-13-34-20-19(16)25-14-26-23(20)32/h4-5,12-14H,3,6-11H2,1-2H3,(H,24,30)(H,27,31)(H,25,26,32)" 6JV InChIKey InChI 1.03 YTKZLQGZFHCSKQ-UHFFFAOYSA-N 6JV SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1NC(=O)c2csc3C(=O)NC=Nc23)C(=O)NCCCN4CCN(C)CC4" 6JV SMILES CACTVS 3.385 "COc1cc(ccc1NC(=O)c2csc3C(=O)NC=Nc23)C(=O)NCCCN4CCN(C)CC4" 6JV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN1CCN(CC1)CCCNC(=O)c2ccc(c(c2)OC)NC(=O)c3csc4c3N=CNC4=O" 6JV SMILES "OpenEye OEToolkits" 2.0.4 "CN1CCN(CC1)CCCNC(=O)c2ccc(c(c2)OC)NC(=O)c3csc4c3N=CNC4=O" # 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 6JV "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-methoxy-4-{[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide" 6JV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]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 6JV "Create component" 2016-04-20 EBI 6JV "Initial release" 2016-07-27 RCSB #