data_59X # _chem_comp.id 59X _chem_comp.name "4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2-fluoroethyl)thieno[2,3-d]pyrimidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 F N5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms MI-836 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-27 _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 379.518 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 59X _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 5DDD _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 59X C4 C1 C 0 1 Y N N 13.190 7.452 12.215 -3.715 -1.667 0.383 C4 59X 1 59X C5 C2 C 0 1 Y N N 13.375 8.768 11.954 -2.632 -0.852 0.041 C5 59X 2 59X C6 C3 C 0 1 Y N N 12.299 9.480 11.438 -1.412 -1.491 -0.298 C6 59X 3 59X N1 N1 N 0 1 Y N N 11.132 8.854 11.211 -1.353 -2.814 -0.275 N1 59X 4 59X N3 N2 N 0 1 Y N N 12.029 6.839 12.016 -3.559 -2.997 0.372 N3 59X 5 59X FAC F1 F 0 1 N N N 17.615 6.685 11.844 -5.939 3.909 -0.637 FAC 59X 6 59X CAF C4 C 0 1 N N N 17.809 8.002 11.979 -5.400 2.623 -0.756 CAF 59X 7 59X CAG C5 C 0 1 N N N 16.930 8.448 13.172 -4.797 2.197 0.584 CAG 59X 8 59X CAS C6 C 0 1 Y N N 15.458 8.220 12.745 -4.217 0.812 0.456 CAS 59X 9 59X SAQ S1 S 0 1 Y N N 14.536 6.778 12.891 -5.109 -0.666 0.762 SAQ 59X 10 59X CAE C7 C 0 1 Y N N 14.656 9.166 12.247 -2.973 0.557 0.098 CAE 59X 11 59X C2 C8 C 0 1 Y N N 10.977 7.521 11.498 -2.406 -3.540 0.056 C2 59X 12 59X NAX N3 N 0 1 N N N 12.255 10.798 11.123 -0.301 -0.744 -0.647 NAX 59X 13 59X CAK C9 C 0 1 N N N 11.086 11.310 10.349 0.035 0.223 0.406 CAK 59X 14 59X CAI C10 C 0 1 N N N 11.126 12.784 10.136 1.151 1.148 -0.092 CAI 59X 15 59X CAJ C11 C 0 1 N N N 13.188 11.849 11.727 0.842 -1.614 -0.956 CAJ 59X 16 59X CAH C12 C 0 1 N N N 12.223 12.752 12.508 1.991 -0.765 -1.510 CAH 59X 17 59X NAW N4 N 0 1 N N N 11.364 13.434 11.523 2.273 0.318 -0.555 NAW 59X 18 59X CAR C13 C 0 1 N N N 10.767 14.602 11.821 3.554 0.549 -0.108 CAR 59X 19 59X SAP S2 S 0 1 N N N 10.870 15.358 13.310 4.979 -0.378 -0.590 SAP 59X 20 59X CAY C14 C 0 1 N N N 9.913 16.801 12.901 6.160 0.565 0.428 CAY 59X 21 59X CAA C15 C 0 1 N N N 8.814 17.067 13.970 6.827 -0.345 1.462 CAA 59X 22 59X CAB C16 C 0 1 N N N 10.837 18.021 12.774 7.213 1.240 -0.453 CAB 59X 23 59X CAL C17 C 0 1 N N N 9.357 16.583 11.563 5.273 1.612 1.118 CAL 59X 24 59X NAM N5 N 0 1 N N N 9.988 15.316 10.978 3.890 1.473 0.719 NAM 59X 25 59X H1 H1 H 0 1 N N N 18.869 8.212 12.187 -6.187 1.924 -1.039 H1 59X 26 59X H2 H2 H 0 1 N N N 17.504 8.528 11.063 -4.623 2.624 -1.520 H2 59X 27 59X H3 H3 H 0 1 N N N 17.165 7.846 14.062 -4.010 2.895 0.867 H3 59X 28 59X H4 H4 H 0 1 N N N 17.101 9.512 13.393 -5.574 2.195 1.348 H4 59X 29 59X H5 H5 H 0 1 N N N 14.994 10.179 12.085 -2.263 1.337 -0.133 H5 59X 30 59X H6 H6 H 0 1 N N N 10.036 7.024 11.315 -2.318 -4.616 0.062 H6 59X 31 59X H7 H7 H 0 1 N N N 10.166 11.061 10.898 -0.847 0.816 0.650 H7 59X 32 59X H8 H8 H 0 1 N N N 11.072 10.815 9.367 0.373 -0.309 1.295 H8 59X 33 59X H9 H9 H 0 1 N N N 11.946 13.045 9.450 0.781 1.757 -0.916 H9 59X 34 59X H10 H10 H 0 1 N N N 10.171 13.131 9.715 1.483 1.792 0.722 H10 59X 35 59X H11 H11 H 0 1 N N N 13.926 11.385 12.397 1.169 -2.121 -0.048 H11 59X 36 59X H12 H12 H 0 1 N N N 13.710 12.414 10.941 0.545 -2.354 -1.699 H12 59X 37 59X H13 H13 H 0 1 N N N 12.790 13.494 13.090 2.878 -1.385 -1.633 H13 59X 38 59X H14 H14 H 0 1 N N N 11.607 12.145 13.188 1.703 -0.342 -2.472 H14 59X 39 59X H15 H15 H 0 1 N N N 9.286 17.223 14.951 7.384 -1.130 0.950 H15 59X 40 59X H16 H16 H 0 1 N N N 8.242 17.964 13.692 7.509 0.243 2.076 H16 59X 41 59X H17 H17 H 0 1 N N N 8.137 16.202 14.023 6.063 -0.795 2.096 H17 59X 42 59X H18 H18 H 0 1 N N N 11.291 18.241 13.751 6.720 1.904 -1.164 H18 59X 43 59X H19 H19 H 0 1 N N N 11.629 17.806 12.042 7.893 1.819 0.172 H19 59X 44 59X H20 H20 H 0 1 N N N 10.253 18.890 12.437 7.776 0.480 -0.995 H20 59X 45 59X H21 H21 H 0 1 N N N 9.589 17.445 10.920 5.350 1.489 2.199 H21 59X 46 59X H22 H22 H 0 1 N N N 8.266 16.458 11.630 5.620 2.609 0.847 H22 59X 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 59X CAI CAK SING N N 1 59X CAI NAW SING N N 2 59X CAK NAX SING N N 3 59X NAM CAL SING N N 4 59X NAM CAR DOUB N N 5 59X NAX C6 SING N N 6 59X NAX CAJ SING N N 7 59X N1 C6 DOUB Y N 8 59X N1 C2 SING Y N 9 59X C6 C5 SING Y N 10 59X C2 N3 DOUB Y N 11 59X NAW CAR SING N N 12 59X NAW CAH SING N N 13 59X CAL CAY SING N N 14 59X CAJ CAH SING N N 15 59X CAR SAP SING N N 16 59X FAC CAF SING N N 17 59X C5 C4 DOUB Y N 18 59X C5 CAE SING Y N 19 59X CAF CAG SING N N 20 59X N3 C4 SING Y N 21 59X C4 SAQ SING Y N 22 59X CAE CAS DOUB Y N 23 59X CAS SAQ SING Y N 24 59X CAS CAG SING N N 25 59X CAB CAY SING N N 26 59X CAY SAP SING N N 27 59X CAY CAA SING N N 28 59X CAF H1 SING N N 29 59X CAF H2 SING N N 30 59X CAG H3 SING N N 31 59X CAG H4 SING N N 32 59X CAE H5 SING N N 33 59X C2 H6 SING N N 34 59X CAK H7 SING N N 35 59X CAK H8 SING N N 36 59X CAI H9 SING N N 37 59X CAI H10 SING N N 38 59X CAJ H11 SING N N 39 59X CAJ H12 SING N N 40 59X CAH H13 SING N N 41 59X CAH H14 SING N N 42 59X CAA H15 SING N N 43 59X CAA H16 SING N N 44 59X CAA H17 SING N N 45 59X CAB H18 SING N N 46 59X CAB H19 SING N N 47 59X CAB H20 SING N N 48 59X CAL H21 SING N N 49 59X CAL H22 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 59X SMILES ACDLabs 12.01 "c12sc(CCF)cc1c(ncn2)N3CCN(CC3)C=4SC(C)(C)CN=4" 59X InChI InChI 1.03 "InChI=1S/C17H22FN5S2/c1-17(2)10-19-16(25-17)23-7-5-22(6-8-23)14-13-9-12(3-4-18)24-15(13)21-11-20-14/h9,11H,3-8,10H2,1-2H3" 59X InChIKey InChI 1.03 UOPVCDBELHDBLY-UHFFFAOYSA-N 59X SMILES_CANONICAL CACTVS 3.385 "CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CCF)cc34" 59X SMILES CACTVS 3.385 "CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CCF)cc34" 59X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CCF)C" 59X SMILES "OpenEye OEToolkits" 1.9.2 "CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CCF)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 59X "SYSTEMATIC NAME" ACDLabs 12.01 "4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2-fluoroethyl)thieno[2,3-d]pyrimidine" 59X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2-fluoranylethyl)thieno[2,3-d]pyrimidine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 59X "Create component" 2015-08-27 RCSB 59X "Initial release" 2015-09-09 RCSB 59X "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 59X _pdbx_chem_comp_synonyms.name MI-836 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##