data_0RT # _chem_comp.id 0RT _chem_comp.name "4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 F3 N5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-14 _chem_comp.pdbx_modified_date 2012-10-05 _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 415.499 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0RT _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 4GQ4 _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 0RT FAC FAC F 0 1 N N N -6.725 6.474 11.936 6.043 1.264 0.697 FAC 0RT 1 0RT CAZ CAZ C 0 1 N N N -6.309 7.810 12.197 5.078 2.183 0.271 CAZ 0RT 2 0RT FAD FAD F 0 1 N N N -6.678 8.286 10.912 4.107 2.335 1.266 FAD 0RT 3 0RT FAE FAE F 0 1 N N N -5.169 7.884 12.371 5.688 3.417 0.021 FAE 0RT 4 0RT CAM CAM C 0 1 N N N -7.368 8.350 13.143 4.418 1.671 -1.011 CAM 0RT 5 0RT CAT CAT C 0 1 Y N N -8.767 8.290 12.853 3.762 0.341 -0.742 CAT 0RT 6 0RT SAR SAR S 0 1 Y N N -9.699 6.811 12.999 4.559 -1.210 -0.926 SAR 0RT 7 0RT CAG CAG C 0 1 Y N N -9.604 9.238 12.311 2.516 0.197 -0.333 CAG 0RT 8 0RT C5 C5 C 0 1 Y N N -10.907 8.911 12.056 2.097 -1.178 -0.132 C5 0RT 9 0RT C4 C4 C 0 1 Y N N -11.054 7.513 12.384 3.118 -2.085 -0.427 C4 0RT 10 0RT N3 N3 N 0 1 Y N N -12.220 6.906 12.192 2.884 -3.396 -0.290 N3 0RT 11 0RT C2 C2 C 0 1 Y N N -13.206 7.545 11.654 1.716 -3.837 0.114 C2 0RT 12 0RT N1 N1 N 0 1 Y N N -13.180 8.885 11.314 0.718 -3.020 0.405 N1 0RT 13 0RT C6 C6 C 0 1 Y N N -12.066 9.538 11.587 0.852 -1.707 0.296 C6 0RT 14 0RT NAY NAY N 0 1 N N N -12.076 10.906 11.293 -0.201 -0.865 0.603 NAY 0RT 15 0RT CAK CAK C 0 1 N N N -11.212 11.884 11.944 -1.379 -1.631 1.031 CAK 0RT 16 0RT CAI CAI C 0 1 N N N -12.088 12.919 12.608 -2.457 -0.665 1.534 CAI 0RT 17 0RT CAJ CAJ C 0 1 N N N -13.288 11.421 10.625 -0.520 0.014 -0.529 CAJ 0RT 18 0RT CAH CAH C 0 1 N N N -13.178 12.896 10.284 -1.563 1.048 -0.091 CAH 0RT 19 0RT NAX NAX N 0 1 N N N -12.905 13.635 11.636 -2.713 0.336 0.486 NAX 0RT 20 0RT CAS CAS C 0 1 N N N -13.620 14.732 11.952 -3.994 0.598 0.058 CAS 0RT 21 0RT SAQ SAQ S 0 1 N N N -13.521 15.368 13.507 -5.451 -0.191 0.674 SAQ 0RT 22 0RT CBA CBA C 0 1 N N N -14.317 16.882 13.035 -6.613 0.718 -0.396 CBA 0RT 23 0RT CAA CAA C 0 1 N N N -15.405 17.150 14.043 -7.367 -0.245 -1.314 CAA 0RT 24 0RT CAB CAB C 0 1 N N N -13.281 17.919 12.862 -7.593 1.537 0.446 CAB 0RT 25 0RT CAL CAL C 0 1 N N N -15.039 16.566 11.747 -5.694 1.639 -1.213 CAL 0RT 26 0RT NAN NAN N 0 1 N N N -14.365 15.446 11.126 -4.307 1.456 -0.845 NAN 0RT 27 0RT H1 H1 H 0 1 N N N -7.231 7.812 14.093 3.666 2.387 -1.344 H1 0RT 28 0RT H2 H2 H 0 1 N N N -7.133 9.415 13.288 5.175 1.552 -1.787 H2 0RT 29 0RT H3 H3 H 0 1 N N N -9.236 10.229 12.090 1.859 1.036 -0.160 H3 0RT 30 0RT H4 H4 H 0 1 N N N -14.114 6.994 11.456 1.564 -4.902 0.213 H4 0RT 31 0RT H5 H5 H 0 1 N N N -10.587 11.385 12.699 -1.768 -2.203 0.189 H5 0RT 32 0RT H6 H6 H 0 1 N N N -10.567 12.367 11.196 -1.098 -2.312 1.835 H6 0RT 33 0RT H7 H7 H 0 1 N N N -11.449 13.641 13.138 -3.374 -1.216 1.745 H7 0RT 34 0RT H8 H8 H 0 1 N N N -12.750 12.417 13.329 -2.111 -0.169 2.441 H8 0RT 35 0RT H9 H9 H 0 1 N N N -14.149 11.276 11.294 0.384 0.527 -0.857 H9 0RT 36 0RT H10 H10 H 0 1 N N N -13.447 10.854 9.696 -0.920 -0.580 -1.350 H10 0RT 37 0RT H11 H11 H 0 1 N N N -12.348 13.065 9.582 -1.129 1.711 0.658 H11 0RT 38 0RT H12 H12 H 0 1 N N N -14.116 13.255 9.835 -1.888 1.629 -0.954 H12 0RT 39 0RT H15 H15 H 0 1 N N N -14.953 17.390 15.017 -7.949 -0.943 -0.711 H15 0RT 40 0RT H16 H16 H 0 1 N N N -16.018 17.999 13.704 -8.037 0.320 -1.962 H16 0RT 41 0RT H17 H17 H 0 1 N N N -16.039 16.257 14.144 -6.654 -0.800 -1.924 H17 0RT 42 0RT H18 H18 H 0 1 N N N -12.788 18.110 13.827 -7.038 2.236 1.073 H18 0RT 43 0RT H19 H19 H 0 1 N N N -12.535 17.573 12.131 -8.262 2.092 -0.212 H19 0RT 44 0RT H20 H20 H 0 1 N N N -13.748 18.846 12.499 -8.178 0.868 1.077 H20 0RT 45 0RT H21 H21 H 0 1 N N N -15.010 17.438 11.078 -5.817 1.417 -2.273 H21 0RT 46 0RT H22 H22 H 0 1 N N N -16.085 16.302 11.960 -5.973 2.676 -1.031 H22 0RT 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 0RT CAH CAJ SING N N 1 0RT CAH NAX SING N N 2 0RT CAJ NAY SING N N 3 0RT FAD CAZ SING N N 4 0RT NAN CAL SING N N 5 0RT NAN CAS DOUB N N 6 0RT NAY C6 SING N N 7 0RT NAY CAK SING N N 8 0RT N1 C6 DOUB Y N 9 0RT N1 C2 SING Y N 10 0RT C6 C5 SING Y N 11 0RT NAX CAS SING N N 12 0RT NAX CAI SING N N 13 0RT C2 N3 DOUB Y N 14 0RT CAL CBA SING N N 15 0RT FAC CAZ SING N N 16 0RT CAK CAI SING N N 17 0RT CAS SAQ SING N N 18 0RT C5 CAG SING Y N 19 0RT C5 C4 DOUB Y N 20 0RT N3 C4 SING Y N 21 0RT CAZ FAE SING N N 22 0RT CAZ CAM SING N N 23 0RT CAG CAT DOUB Y N 24 0RT C4 SAR SING Y N 25 0RT CAT SAR SING Y N 26 0RT CAT CAM SING N N 27 0RT CAB CBA SING N N 28 0RT CBA SAQ SING N N 29 0RT CBA CAA SING N N 30 0RT CAM H1 SING N N 31 0RT CAM H2 SING N N 32 0RT CAG H3 SING N N 33 0RT C2 H4 SING N N 34 0RT CAK H5 SING N N 35 0RT CAK H6 SING N N 36 0RT CAI H7 SING N N 37 0RT CAI H8 SING N N 38 0RT CAJ H9 SING N N 39 0RT CAJ H10 SING N N 40 0RT CAH H11 SING N N 41 0RT CAH H12 SING N N 42 0RT CAA H15 SING N N 43 0RT CAA H16 SING N N 44 0RT CAA H17 SING N N 45 0RT CAB H18 SING N N 46 0RT CAB H19 SING N N 47 0RT CAB H20 SING N N 48 0RT CAL H21 SING N N 49 0RT 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 0RT SMILES ACDLabs 12.01 "FC(F)(F)Cc1sc2ncnc(c2c1)N4CCN(C3=NCC(S3)(C)C)CC4" 0RT InChI InChI 1.03 "InChI=1S/C17H20F3N5S2/c1-16(2)9-21-15(27-16)25-5-3-24(4-6-25)13-12-7-11(8-17(18,19)20)26-14(12)23-10-22-13/h7,10H,3-6,8-9H2,1-2H3" 0RT InChIKey InChI 1.03 SFDROHXKTATJBI-UHFFFAOYSA-N 0RT SMILES_CANONICAL CACTVS 3.370 "CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34" 0RT SMILES CACTVS 3.370 "CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34" 0RT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(F)F)C" 0RT SMILES "OpenEye OEToolkits" 1.7.6 "CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(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 0RT "SYSTEMATIC NAME" ACDLabs 12.01 "4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine" 0RT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-[2,2,2-tris(fluoranyl)ethyl]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 0RT "Create component" 2012-09-14 RCSB 0RT "Modify formula" 2012-10-04 RCSB 0RT "Modify name" 2012-10-04 RCSB 0RT "Initial release" 2012-10-05 RCSB #