data_65Q # _chem_comp.id 65Q _chem_comp.name "5-methyl-6-{[3-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 F3 N4 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-29 _chem_comp.pdbx_modified_date 2017-01-26 _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 372.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 65Q _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 5HVE _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 65Q C4 C1 C 0 1 Y N N -3.018 17.525 23.732 2.804 -0.882 -0.305 C4 65Q 1 65Q C5 C2 C 0 1 Y N N -2.676 18.230 24.892 3.500 0.208 0.222 C5 65Q 2 65Q C6 C3 C 0 1 Y N N -2.510 19.610 24.701 4.875 0.028 0.524 C6 65Q 3 65Q N1 N1 N 0 1 Y N N -2.627 20.175 23.480 5.435 -1.150 0.296 N1 65Q 4 65Q N3 N2 N 0 1 Y N N -3.255 18.063 22.552 3.454 -2.036 -0.507 N3 65Q 5 65Q FAD F1 F 0 1 N N N -8.608 16.280 28.289 -4.793 -2.037 -0.271 FAD 65Q 6 65Q CAX C4 C 0 1 N N N -7.654 17.000 28.706 -5.169 -1.034 0.630 CAX 65Q 7 65Q FAE F2 F 0 1 N N N -8.128 17.845 29.653 -6.019 -0.127 -0.012 FAE 65Q 8 65Q FAF F3 F 0 1 N N N -7.163 17.705 27.666 -5.836 -1.610 1.717 FAF 65Q 9 65Q OAM O1 O 0 1 N N N -6.645 16.250 29.332 -4.004 -0.349 1.094 OAM 65Q 10 65Q CAQ C5 C 0 1 Y N N -6.011 15.169 28.774 -3.238 0.270 0.157 CAQ 65Q 11 65Q CAJ C6 C 0 1 Y N N -4.822 15.412 28.107 -2.091 0.948 0.538 CAJ 65Q 12 65Q CAH C7 C 0 1 Y N N -6.457 13.826 28.893 -3.602 0.218 -1.182 CAH 65Q 13 65Q CAG C8 C 0 1 Y N N -5.716 12.783 28.375 -2.824 0.847 -2.136 CAG 65Q 14 65Q CAI C9 C 0 1 Y N N -4.487 13.035 27.709 -1.682 1.528 -1.761 CAI 65Q 15 65Q CAR C10 C 0 1 Y N N -4.063 14.392 27.538 -1.308 1.575 -0.423 CAR 65Q 16 65Q SAN S1 S 0 1 N N N -2.572 14.642 26.736 0.148 2.444 0.056 SAN 65Q 17 65Q CAU C11 C 0 1 Y N N -2.774 16.132 25.736 1.394 1.199 -0.013 CAU 65Q 18 65Q SAO S2 S 0 1 Y N N -3.358 15.863 24.115 1.131 -0.432 -0.600 SAO 65Q 19 65Q C2 C12 C 0 1 Y N N -2.953 19.377 22.450 4.733 -2.157 -0.207 C2 65Q 20 65Q NAB N3 N 0 1 N N N -3.066 19.968 21.234 5.365 -3.370 -0.434 NAB 65Q 21 65Q NAC N4 N 0 1 N N N -2.188 20.468 25.703 5.620 1.070 1.049 NAC 65Q 22 65Q CAT C13 C 0 1 Y N N -2.498 17.446 26.012 2.651 1.377 0.372 CAT 65Q 23 65Q CAA C14 C 0 1 N N N -2.046 17.907 27.425 3.158 2.685 0.921 CAA 65Q 24 65Q H1 H1 H 0 1 N N N -4.470 16.430 28.025 -1.807 0.989 1.579 H1 65Q 25 65Q H2 H2 H 0 1 N N N -7.390 13.618 29.396 -4.493 -0.314 -1.478 H2 65Q 26 65Q H3 H3 H 0 1 N N N -6.073 11.769 28.477 -3.109 0.804 -3.177 H3 65Q 27 65Q H4 H4 H 0 1 N N N -3.884 12.219 27.339 -1.076 2.018 -2.508 H4 65Q 28 65Q H5 H5 H 0 1 N N N -3.375 19.294 20.563 4.867 -4.114 -0.808 H5 65Q 29 65Q H6 H6 H 0 1 N N N -3.730 20.714 21.287 6.305 -3.475 -0.218 H6 65Q 30 65Q H7 H7 H 0 1 N N N -2.095 21.393 25.334 6.470 0.889 1.480 H7 65Q 31 65Q H8 H8 H 0 1 N N N -2.909 20.457 26.396 5.292 1.981 0.987 H8 65Q 32 65Q H9 H9 H 0 1 N N N -2.929 18.169 28.026 3.629 3.257 0.121 H9 65Q 33 65Q H10 H10 H 0 1 N N N -1.496 17.092 27.918 2.324 3.255 1.331 H10 65Q 34 65Q H11 H11 H 0 1 N N N -1.392 18.786 27.332 3.888 2.492 1.707 H11 65Q 35 # 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 65Q NAB C2 SING N N 1 65Q C2 N3 DOUB Y N 2 65Q C2 N1 SING Y N 3 65Q N3 C4 SING Y N 4 65Q N1 C6 DOUB Y N 5 65Q C4 SAO SING Y N 6 65Q C4 C5 DOUB Y N 7 65Q SAO CAU SING Y N 8 65Q C6 C5 SING Y N 9 65Q C6 NAC SING N N 10 65Q C5 CAT SING Y N 11 65Q CAU CAT DOUB Y N 12 65Q CAU SAN SING N N 13 65Q CAT CAA SING N N 14 65Q SAN CAR SING N N 15 65Q CAR CAI DOUB Y N 16 65Q CAR CAJ SING Y N 17 65Q FAF CAX SING N N 18 65Q CAI CAG SING Y N 19 65Q CAJ CAQ DOUB Y N 20 65Q FAD CAX SING N N 21 65Q CAG CAH DOUB Y N 22 65Q CAX OAM SING N N 23 65Q CAX FAE SING N N 24 65Q CAQ CAH SING Y N 25 65Q CAQ OAM SING N N 26 65Q CAJ H1 SING N N 27 65Q CAH H2 SING N N 28 65Q CAG H3 SING N N 29 65Q CAI H4 SING N N 30 65Q NAB H5 SING N N 31 65Q NAB H6 SING N N 32 65Q NAC H7 SING N N 33 65Q NAC H8 SING N N 34 65Q CAA H9 SING N N 35 65Q CAA H10 SING N N 36 65Q CAA H11 SING N N 37 # 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 65Q SMILES ACDLabs 12.01 "c23sc(Sc1cc(OC(F)(F)F)ccc1)c(c2c(N)nc(n3)N)C" 65Q InChI InChI 1.03 "InChI=1S/C14H11F3N4OS2/c1-6-9-10(18)20-13(19)21-11(9)24-12(6)23-8-4-2-3-7(5-8)22-14(15,16)17/h2-5H,1H3,(H4,18,19,20,21)" 65Q InChIKey InChI 1.03 DAABFILHHVUIKM-UHFFFAOYSA-N 65Q SMILES_CANONICAL CACTVS 3.385 "Cc1c(Sc2cccc(OC(F)(F)F)c2)sc3nc(N)nc(N)c13" 65Q SMILES CACTVS 3.385 "Cc1c(Sc2cccc(OC(F)(F)F)c2)sc3nc(N)nc(N)c13" 65Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c2c(nc(nc2sc1Sc3cccc(c3)OC(F)(F)F)N)N" 65Q SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c2c(nc(nc2sc1Sc3cccc(c3)OC(F)(F)F)N)N" # 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 65Q "SYSTEMATIC NAME" ACDLabs 12.01 "5-methyl-6-{[3-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine" 65Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-methyl-6-[3-(trifluoromethyloxy)phenyl]sulfanyl-thieno[2,3-d]pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 65Q "Create component" 2016-01-29 RCSB 65Q "Initial release" 2017-02-01 RCSB #