data_59V # _chem_comp.id 59V _chem_comp.name "6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 F6 N6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms MI-352 _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 454.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 59V _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 5DDC _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 59V C4 C1 C 0 1 Y N N -13.618 7.588 -12.351 -2.820 1.533 1.450 C4 59V 1 59V C5 C2 C 0 1 Y N N -13.775 8.906 -12.065 -2.478 1.389 0.103 C5 59V 2 59V C6 C3 C 0 1 Y N N -12.699 9.576 -11.581 -1.290 2.022 -0.344 C6 59V 3 59V N1 N1 N 0 1 Y N N -11.563 8.897 -11.388 -0.566 2.712 0.524 N1 59V 4 59V N3 N2 N 0 1 Y N N -12.462 6.956 -12.170 -2.023 2.251 2.251 N3 59V 5 59V FAA F1 F 0 1 N N N -18.017 8.438 -10.867 -4.036 -2.445 -1.016 FAA 59V 6 59V CBB C4 C 0 1 N N N -18.242 7.859 -12.042 -5.201 -2.190 -0.286 CBB 59V 7 59V FAB F2 F 0 1 N N N -19.523 8.001 -12.367 -6.244 -2.981 -0.780 FAB 59V 8 59V FAC F3 F 0 1 N N N -17.945 6.566 -11.963 -4.984 -2.493 1.062 FAC 59V 9 59V CAM C5 C 0 1 N N N -17.343 8.501 -13.168 -5.574 -0.712 -0.423 CAM 59V 10 59V CAT C6 C 0 1 Y N N -15.848 8.341 -12.805 -4.451 0.141 0.109 CAT 59V 11 59V SAS S1 S 0 1 Y N N -14.994 6.943 -12.953 -4.314 0.666 1.776 SAS 59V 12 59V CAH C7 C 0 1 Y N N -15.043 9.310 -12.330 -3.445 0.584 -0.620 CAH 59V 13 59V C2 C8 C 0 1 Y N N -11.358 7.586 -11.698 -0.932 2.818 1.789 C2 59V 14 59V NBA N3 N 0 1 N N N -12.615 10.904 -11.261 -0.894 1.919 -1.665 NBA 59V 15 59V CAL C9 C 0 1 N N N -13.488 11.935 -11.854 -0.761 0.512 -2.068 CAL 59V 16 59V CAJ C10 C 0 1 N N N -12.674 13.063 -12.436 0.365 -0.142 -1.263 CAJ 59V 17 59V CAK C11 C 0 1 N N N -11.503 11.390 -10.452 0.359 2.651 -1.897 CAK 59V 18 59V CAI C12 C 0 1 N N N -11.615 12.876 -10.232 1.485 1.997 -1.093 CAI 59V 19 59V NAZ N4 N 0 1 N N N -11.839 13.615 -11.436 1.618 0.590 -1.495 NAZ 59V 20 59V CAU C13 C 0 1 Y N N -11.088 14.655 -11.808 2.677 -0.017 -0.837 CAU 59V 21 59V SAR S2 S 0 1 Y N N -11.035 15.277 -13.384 4.355 0.530 -0.837 SAR 59V 22 59V NAP N5 N 0 1 Y N N -10.250 15.327 -11.019 2.612 -1.091 -0.103 NAP 59V 23 59V NAQ N6 N 0 1 Y N N -9.621 16.295 -11.661 3.680 -1.505 0.423 NAQ 59V 24 59V CAV C14 C 0 1 Y N N -9.944 16.385 -12.957 4.765 -0.837 0.200 CAV 59V 25 59V CBC C15 C 0 1 N N N -9.365 17.408 -13.910 6.135 -1.165 0.736 CBC 59V 26 59V FAE F4 F 0 1 N N N -10.277 18.353 -14.126 6.550 -0.153 1.607 FAE 59V 27 59V FAF F5 F 0 1 N N N -8.279 17.955 -13.369 6.087 -2.382 1.424 FAF 59V 28 59V FAD F6 F 0 1 N N N -9.044 16.830 -15.063 7.039 -1.266 -0.327 FAD 59V 29 59V H1 H1 H 0 1 N N N -17.583 9.570 -13.261 -5.744 -0.475 -1.473 H1 59V 30 59V H2 H2 H 0 1 N N N -17.542 7.996 -14.125 -6.483 -0.512 0.146 H2 59V 31 59V H3 H3 H 0 1 N N N -15.379 10.324 -12.173 -3.351 0.367 -1.673 H3 59V 32 59V H4 H4 H 0 1 N N N -10.404 7.094 -11.579 -0.314 3.390 2.465 H4 59V 33 59V H5 H5 H 0 1 N N N -14.152 12.336 -11.074 -1.697 -0.011 -1.875 H5 59V 34 59V H6 H6 H 0 1 N N N -14.093 11.479 -12.652 -0.527 0.459 -3.131 H6 59V 35 59V H7 H7 H 0 1 N N N -12.054 12.679 -13.259 0.118 -0.112 -0.202 H7 59V 36 59V H8 H8 H 0 1 N N N -13.350 13.842 -12.819 0.484 -1.178 -1.580 H8 59V 37 59V H9 H9 H 0 1 N N N -11.514 10.879 -9.478 0.607 2.622 -2.958 H9 59V 38 59V H10 H10 H 0 1 N N N -10.557 11.172 -10.970 0.240 3.687 -1.580 H10 59V 39 59V H11 H11 H 0 1 N N N -10.680 13.232 -9.774 2.422 2.521 -1.286 H11 59V 40 59V H12 H12 H 0 1 N N N -12.454 13.064 -9.546 1.251 2.051 -0.029 H12 59V 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 59V FAD CBC SING N N 1 59V FAE CBC SING N N 2 59V CBC FAF SING N N 3 59V CBC CAV SING N N 4 59V SAR CAV SING Y N 5 59V SAR CAU SING Y N 6 59V CAM CAT SING N N 7 59V CAM CBB SING N N 8 59V CAV NAQ DOUB Y N 9 59V SAS CAT SING Y N 10 59V SAS C4 SING Y N 11 59V CAT CAH DOUB Y N 12 59V CAJ CAL SING N N 13 59V CAJ NAZ SING N N 14 59V FAB CBB SING N N 15 59V C4 N3 DOUB Y N 16 59V C4 C5 SING Y N 17 59V CAH C5 SING Y N 18 59V N3 C2 SING Y N 19 59V C5 C6 DOUB Y N 20 59V CBB FAC SING N N 21 59V CBB FAA SING N N 22 59V CAL NBA SING N N 23 59V CAU NAZ SING N N 24 59V CAU NAP DOUB Y N 25 59V C2 N1 DOUB Y N 26 59V NAQ NAP SING Y N 27 59V C6 N1 SING Y N 28 59V C6 NBA SING N N 29 59V NAZ CAI SING N N 30 59V NBA CAK SING N N 31 59V CAK CAI SING N N 32 59V CAM H1 SING N N 33 59V CAM H2 SING N N 34 59V CAH H3 SING N N 35 59V C2 H4 SING N N 36 59V CAL H5 SING N N 37 59V CAL H6 SING N N 38 59V CAJ H7 SING N N 39 59V CAJ H8 SING N N 40 59V CAK H9 SING N N 41 59V CAK H10 SING N N 42 59V CAI H11 SING N N 43 59V CAI H12 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 59V SMILES ACDLabs 12.01 "c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C(F)(F)F" 59V InChI InChI 1.03 "InChI=1S/C15H12F6N6S2/c16-14(17,18)6-8-5-9-10(22-7-23-11(9)28-8)26-1-3-27(4-2-26)13-25-24-12(29-13)15(19,20)21/h5,7H,1-4,6H2" 59V InChIKey InChI 1.03 MNFNLHWFXSXVRM-UHFFFAOYSA-N 59V SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)Cc1sc2ncnc(N3CCN(CC3)c4sc(nn4)C(F)(F)F)c2c1" 59V SMILES CACTVS 3.385 "FC(F)(F)Cc1sc2ncnc(N3CCN(CC3)c4sc(nn4)C(F)(F)F)c2c1" 59V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)(F)F)CC(F)(F)F" 59V SMILES "OpenEye OEToolkits" 1.9.2 "c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)(F)F)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 59V "SYSTEMATIC NAME" ACDLabs 12.01 "6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine" 59V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[4-[5-(trifluoromethyl)-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 59V "Create component" 2015-08-27 RCSB 59V "Initial release" 2016-07-06 RCSB 59V "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 59V _pdbx_chem_comp_synonyms.name MI-352 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##