data_59K # _chem_comp.id 59K _chem_comp.name "4-[4-(5-methyl-1,3,4-thiadiazol-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 "C15 H15 F3 N6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-27 _chem_comp.pdbx_modified_date 2015-09-04 _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 400.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 59K _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 5DD9 _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 59K C4 C1 C 0 1 Y N N -13.373 7.414 -12.419 -1.865 1.826 1.121 C4 59K 1 59K C5 C2 C 0 1 Y N N -13.522 8.741 -12.130 -1.448 1.399 -0.142 C5 59K 2 59K C6 C3 C 0 1 Y N N -12.442 9.402 -11.604 -0.163 1.810 -0.582 C6 59K 3 59K N1 N1 N 0 1 Y N N -11.270 8.757 -11.386 0.575 2.569 0.215 N1 59K 4 59K N3 N2 N 0 1 Y N N -12.224 6.784 -12.206 -1.047 2.593 1.853 N3 59K 5 59K FAB F1 F 0 1 N N N -17.750 6.425 -12.024 -4.464 -1.952 1.250 FAB 59K 6 59K CAZ C4 C 0 1 N N N -18.009 7.738 -12.182 -4.546 -1.883 -0.145 CAZ 59K 7 59K FAC F2 F 0 1 N N N -17.750 8.352 -11.026 -3.370 -2.391 -0.707 FAC 59K 8 59K FAD F3 F 0 1 N N N -19.294 7.881 -12.477 -5.638 -2.638 -0.586 FAD 59K 9 59K CAK C5 C 0 1 N N N -17.134 8.347 -13.312 -4.728 -0.425 -0.574 CAK 59K 10 59K CAS C6 C 0 1 Y N N -15.660 8.205 -12.909 -3.552 0.389 -0.099 CAS 59K 11 59K SAQ S1 S 0 1 Y N N -14.767 6.717 -13.087 -3.472 1.197 1.455 SAQ 59K 12 59K CAF C7 C 0 1 Y N N -14.807 9.146 -12.413 -2.450 0.581 -0.798 CAF 59K 13 59K C2 C8 C 0 1 Y N N -11.111 7.429 -11.713 0.134 2.946 1.401 C2 59K 14 59K NAY N3 N 0 1 N N N -12.403 10.727 -11.292 0.312 1.423 -1.822 NAY 59K 15 59K CAJ C9 C 0 1 N N N -11.261 11.288 -10.514 1.658 1.962 -2.062 CAJ 59K 16 59K CAH C10 C 0 1 N N N -11.469 12.778 -10.250 2.636 1.355 -1.054 CAH 59K 17 59K CAI C11 C 0 1 N N N -13.276 11.741 -11.941 0.304 -0.041 -1.956 CAI 59K 18 59K CAG C12 C 0 1 N N N -12.437 12.932 -12.497 1.282 -0.649 -0.947 CAG 59K 19 59K NAX N4 N 0 1 N N N -11.552 13.478 -11.512 2.627 -0.109 -1.188 NAX 59K 20 59K CAT C13 C 0 1 Y N N -10.733 14.465 -11.847 3.556 -0.691 -0.337 CAT 59K 21 59K SAP S2 S 0 1 Y N N -10.638 15.095 -13.447 5.283 -0.333 -0.279 SAP 59K 22 59K NAO N5 N 0 1 Y N N -9.886 15.047 -10.984 3.309 -1.597 0.565 NAO 59K 23 59K NAN N6 N 0 1 Y N N -9.108 16.057 -11.615 4.279 -2.016 1.253 NAN 59K 24 59K CAR C14 C 0 1 Y N N -9.394 16.187 -12.929 5.450 -1.519 1.017 CAR 59K 25 59K CAA C15 C 0 1 N N N -8.696 17.190 -13.849 6.728 -1.885 1.727 CAA 59K 26 59K H1 H1 H 0 1 N N N -17.383 9.410 -13.443 -4.792 -0.371 -1.661 H1 59K 27 59K H2 H2 H 0 1 N N N -17.316 7.809 -14.254 -5.644 -0.029 -0.136 H2 59K 28 59K H3 H3 H 0 1 N N N -15.126 10.165 -12.249 -2.306 0.163 -1.784 H3 59K 29 59K H4 H4 H 0 1 N N N -10.166 6.921 -11.590 0.766 3.565 2.021 H4 59K 30 59K H5 H5 H 0 1 N N N -11.184 10.758 -9.553 1.976 1.711 -3.074 H5 59K 31 59K H6 H6 H 0 1 N N N -10.331 11.149 -11.085 1.641 3.046 -1.944 H6 59K 32 59K H7 H7 H 0 1 N N N -10.622 13.170 -9.667 3.640 1.732 -1.248 H7 59K 33 59K H8 H8 H 0 1 N N N -12.402 12.925 -9.686 2.334 1.630 -0.043 H8 59K 34 59K H9 H9 H 0 1 N N N -13.995 12.123 -11.201 -0.700 -0.418 -1.761 H9 59K 35 59K H10 H10 H 0 1 N N N -13.821 11.267 -12.771 0.606 -0.315 -2.966 H10 59K 36 59K H11 H11 H 0 1 N N N -11.841 12.577 -13.351 0.964 -0.397 0.064 H11 59K 37 59K H12 H12 H 0 1 N N N -13.124 13.723 -12.833 1.298 -1.732 -1.065 H12 59K 38 59K H13 H13 H 0 1 N N N -9.106 17.103 -14.866 6.860 -1.237 2.594 H13 59K 39 59K H14 H14 H 0 1 N N N -8.863 18.210 -13.473 6.678 -2.923 2.053 H14 59K 40 59K H15 H15 H 0 1 N N N -7.617 16.979 -13.870 7.570 -1.757 1.047 H15 59K 41 # 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 59K CAA CAR SING N N 1 59K SAP CAR SING Y N 2 59K SAP CAT SING Y N 3 59K CAK CAS SING N N 4 59K CAK CAZ SING N N 5 59K SAQ CAS SING Y N 6 59K SAQ C4 SING Y N 7 59K CAR NAN DOUB Y N 8 59K CAS CAF DOUB Y N 9 59K CAG CAI SING N N 10 59K CAG NAX SING N N 11 59K FAD CAZ SING N N 12 59K C4 N3 DOUB Y N 13 59K C4 C5 SING Y N 14 59K CAF C5 SING Y N 15 59K N3 C2 SING Y N 16 59K CAZ FAB SING N N 17 59K CAZ FAC SING N N 18 59K C5 C6 DOUB Y N 19 59K CAI NAY SING N N 20 59K CAT NAX SING N N 21 59K CAT NAO DOUB Y N 22 59K C2 N1 DOUB Y N 23 59K NAN NAO SING Y N 24 59K C6 N1 SING Y N 25 59K C6 NAY SING N N 26 59K NAX CAH SING N N 27 59K NAY CAJ SING N N 28 59K CAJ CAH SING N N 29 59K CAK H1 SING N N 30 59K CAK H2 SING N N 31 59K CAF H3 SING N N 32 59K C2 H4 SING N N 33 59K CAJ H5 SING N N 34 59K CAJ H6 SING N N 35 59K CAH H7 SING N N 36 59K CAH H8 SING N N 37 59K CAI H9 SING N N 38 59K CAI H10 SING N N 39 59K CAG H11 SING N N 40 59K CAG H12 SING N N 41 59K CAA H13 SING N N 42 59K CAA H14 SING N N 43 59K CAA H15 SING N N 44 # 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 59K SMILES ACDLabs 12.01 "c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C" 59K InChI InChI 1.03 "InChI=1S/C15H15F3N6S2/c1-9-21-22-14(25-9)24-4-2-23(3-5-24)12-11-6-10(7-15(16,17)18)26-13(11)20-8-19-12/h6,8H,2-5,7H2,1H3" 59K InChIKey InChI 1.03 WDNNGANTDITWSR-UHFFFAOYSA-N 59K SMILES_CANONICAL CACTVS 3.385 "Cc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34" 59K SMILES CACTVS 3.385 "Cc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34" 59K SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1nnc(s1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(F)F" 59K SMILES "OpenEye OEToolkits" 1.9.2 "Cc1nnc(s1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(F)F" # 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 59K "SYSTEMATIC NAME" ACDLabs 12.01 "4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine" 59K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[4-(5-methyl-1,3,4-thiadiazol-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 59K "Create component" 2015-08-27 RCSB 59K "Initial release" 2015-09-09 RCSB #