data_5A0 # _chem_comp.id 5A0 _chem_comp.name "6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 F2 N5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms MI-859 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-28 _chem_comp.pdbx_modified_date 2021-03-01 _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 397.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5A0 _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 5DDE _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 5A0 C4 C1 C 0 1 Y N N -13.252 7.460 -12.202 -3.484 -1.857 -0.303 C4 5A0 1 5A0 C5 C2 C 0 1 Y N N -13.397 8.778 -11.927 -2.391 -1.146 0.199 C5 5A0 2 5A0 C6 C3 C 0 1 Y N N -12.319 9.484 -11.437 -1.126 -1.787 0.180 C6 5A0 3 5A0 N1 N1 N 0 1 Y N N -11.157 8.843 -11.246 -1.038 -3.016 -0.307 N1 5A0 4 5A0 N3 N2 N 0 1 Y N N -12.103 6.852 -12.018 -3.294 -3.095 -0.775 N3 5A0 5 5A0 FAC F1 F 0 1 N N N -17.531 6.224 -11.825 -5.435 2.271 -1.258 FAC 5A0 6 5A0 CAW C4 C 0 1 N N N -17.768 7.581 -11.913 -4.632 2.750 -0.218 CAW 5A0 7 5A0 FAD F2 F 0 1 N N N -19.101 7.803 -12.191 -5.106 3.997 0.201 FAD 5A0 8 5A0 CAL C5 C 0 1 N N N -16.875 8.204 -13.058 -4.675 1.768 0.955 CAL 5A0 9 5A0 CAS C6 C 0 1 Y N N -15.421 8.073 -12.682 -4.051 0.461 0.538 CAS 5A0 10 5A0 SAQ S1 S 0 1 Y N N -14.653 6.768 -12.794 -4.934 -0.870 -0.185 SAQ 5A0 11 5A0 CAF C7 C 0 1 Y N N -14.686 9.095 -12.199 -2.770 0.174 0.669 CAF 5A0 12 5A0 C2 C8 C 0 1 Y N N -10.994 7.509 -11.540 -2.103 -3.646 -0.771 C2 5A0 13 5A0 NAY N3 N 0 1 N N N -12.254 10.823 -11.140 -0.002 -1.140 0.662 NAY 5A0 14 5A0 CAJ C9 C 0 1 N N N -13.131 11.775 -11.785 0.194 0.148 -0.016 CAJ 5A0 15 5A0 CAH C10 C 0 1 N N N -12.330 12.903 -12.480 1.335 0.911 0.666 CAH 5A0 16 5A0 CAI C11 C 0 1 N N N -11.155 11.448 -10.376 1.188 -1.993 0.542 CAI 5A0 17 5A0 CAG C12 C 0 1 N N N -11.375 12.943 -10.198 2.369 -1.318 1.247 CAG 5A0 18 5A0 NAX N4 N 0 1 N N N -11.517 13.591 -11.512 2.521 0.042 0.706 NAX 5A0 19 5A0 CAR C13 C 0 1 N N N -10.870 14.704 -11.820 3.739 0.488 0.249 CAR 5A0 20 5A0 SAP S2 S 0 1 N N N -10.945 15.397 -13.281 5.229 -0.463 0.239 SAP 5A0 21 5A0 CAZ C14 C 0 1 N N N -10.049 16.827 -12.859 6.271 0.842 -0.489 CAZ 5A0 22 5A0 CAA C15 C 0 1 N N N -8.970 17.101 -13.913 7.398 1.231 0.469 CAA 5A0 23 5A0 CAB C16 C 0 1 N N N -10.996 18.030 -12.763 6.841 0.390 -1.835 CAB 5A0 24 5A0 CAK C17 C 0 1 N N N -9.434 16.552 -11.553 5.291 2.010 -0.681 CAK 5A0 25 5A0 NAM N5 N 0 1 N N N -10.071 15.371 -10.972 3.961 1.656 -0.237 NAM 5A0 26 5A0 H1 H1 H 0 1 N N N -17.490 8.076 -10.971 -3.605 2.851 -0.569 H1 5A0 27 5A0 H2 H2 H 0 1 N N N -17.128 9.267 -13.184 -4.121 2.183 1.797 H2 5A0 28 5A0 H3 H3 H 0 1 N N N -17.060 7.669 -14.001 -5.711 1.598 1.249 H3 5A0 29 5A0 H4 H4 H 0 1 N N N -15.091 10.084 -12.042 -2.059 0.867 1.094 H4 5A0 30 5A0 H5 H5 H 0 1 N N N -10.048 7.006 -11.403 -1.989 -4.647 -1.160 H5 5A0 31 5A0 H6 H6 H 0 1 N N N -13.793 12.221 -11.028 0.447 -0.026 -1.062 H6 5A0 32 5A0 H7 H7 H 0 1 N N N -13.736 11.250 -12.538 -0.723 0.734 0.044 H7 5A0 33 5A0 H8 H8 H 0 1 N N N -11.684 12.467 -13.256 1.562 1.814 0.100 H8 5A0 34 5A0 H9 H9 H 0 1 N N N -13.029 13.616 -12.942 1.042 1.177 1.682 H9 5A0 35 5A0 H10 H10 H 0 1 N N N -11.096 10.975 -9.384 0.992 -2.960 1.006 H10 5A0 36 5A0 H11 H11 H 0 1 N N N -10.210 11.288 -10.915 1.427 -2.137 -0.512 H11 5A0 37 5A0 H12 H12 H 0 1 N N N -10.514 13.377 -9.669 2.175 -1.266 2.318 H12 5A0 38 5A0 H13 H13 H 0 1 N N N -12.289 13.109 -9.609 3.279 -1.890 1.066 H13 5A0 39 5A0 H16 H16 H 0 1 N N N -8.409 18.006 -13.638 8.033 0.364 0.654 H16 5A0 40 5A0 H17 H17 H 0 1 N N N -8.281 16.245 -13.964 7.993 2.030 0.026 H17 5A0 41 5A0 H18 H18 H 0 1 N N N -9.445 17.248 -14.894 6.972 1.576 1.411 H18 5A0 42 5A0 H19 H19 H 0 1 N N N -11.769 17.830 -12.006 6.023 0.144 -2.512 H19 5A0 43 5A0 H20 H20 H 0 1 N N N -10.424 18.925 -12.475 7.439 1.194 -2.265 H20 5A0 44 5A0 H21 H21 H 0 1 N N N -11.474 18.199 -13.739 7.467 -0.490 -1.687 H21 5A0 45 5A0 H22 H22 H 0 1 N N N -8.358 16.365 -11.683 5.644 2.870 -0.111 H22 5A0 46 5A0 H23 H23 H 0 1 N N N -9.579 17.415 -10.887 5.253 2.275 -1.737 H23 5A0 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 5A0 CAA CAZ SING N N 1 5A0 SAP CAZ SING N N 2 5A0 SAP CAR SING N N 3 5A0 CAL CAS SING N N 4 5A0 CAL CAW SING N N 5 5A0 CAZ CAB SING N N 6 5A0 CAZ CAK SING N N 7 5A0 SAQ CAS SING Y N 8 5A0 SAQ C4 SING Y N 9 5A0 CAS CAF DOUB Y N 10 5A0 CAH CAJ SING N N 11 5A0 CAH NAX SING N N 12 5A0 C4 N3 DOUB Y N 13 5A0 C4 C5 SING Y N 14 5A0 CAF C5 SING Y N 15 5A0 FAD CAW SING N N 16 5A0 N3 C2 SING Y N 17 5A0 C5 C6 DOUB Y N 18 5A0 CAW FAC SING N N 19 5A0 CAR NAX SING N N 20 5A0 CAR NAM DOUB N N 21 5A0 CAJ NAY SING N N 22 5A0 CAK NAM SING N N 23 5A0 C2 N1 DOUB Y N 24 5A0 NAX CAG SING N N 25 5A0 C6 N1 SING Y N 26 5A0 C6 NAY SING N N 27 5A0 NAY CAI SING N N 28 5A0 CAI CAG SING N N 29 5A0 CAW H1 SING N N 30 5A0 CAL H2 SING N N 31 5A0 CAL H3 SING N N 32 5A0 CAF H4 SING N N 33 5A0 C2 H5 SING N N 34 5A0 CAJ H6 SING N N 35 5A0 CAJ H7 SING N N 36 5A0 CAH H8 SING N N 37 5A0 CAH H9 SING N N 38 5A0 CAI H10 SING N N 39 5A0 CAI H11 SING N N 40 5A0 CAG H12 SING N N 41 5A0 CAG H13 SING N N 42 5A0 CAA H16 SING N N 43 5A0 CAA H17 SING N N 44 5A0 CAA H18 SING N N 45 5A0 CAB H19 SING N N 46 5A0 CAB H20 SING N N 47 5A0 CAB H21 SING N N 48 5A0 CAK H22 SING N N 49 5A0 CAK H23 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 5A0 SMILES ACDLabs 12.01 "c12ncnc(c1cc(CC(F)F)s2)N3CCN(CC3)C4=NCC(S4)(C)C" 5A0 InChI InChI 1.03 "InChI=1S/C17H21F2N5S2/c1-17(2)9-20-16(26-17)24-5-3-23(4-6-24)14-12-7-11(8-13(18)19)25-15(12)22-10-21-14/h7,10,13H,3-6,8-9H2,1-2H3" 5A0 InChIKey InChI 1.03 CCXCUJOBJWILJV-UHFFFAOYSA-N 5A0 SMILES_CANONICAL CACTVS 3.385 "CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)F)cc34" 5A0 SMILES CACTVS 3.385 "CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)F)cc34" 5A0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)F)C" 5A0 SMILES "OpenEye OEToolkits" 1.9.2 "CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)F)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 5A0 "SYSTEMATIC NAME" ACDLabs 12.01 "6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine" 5A0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[2,2-bis(fluoranyl)ethyl]-4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]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 5A0 "Create component" 2015-08-28 RCSB 5A0 "Initial release" 2015-09-09 RCSB 5A0 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5A0 _pdbx_chem_comp_synonyms.name MI-859 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##