data_64J # _chem_comp.id 64J _chem_comp.name "5-methyl-6-{[4-(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 2016-01-25 _chem_comp.pdbx_modified_date 2017-01-20 _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 64J _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 5HQZ _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 64J C4 C1 C 0 1 Y N N 16.838 5.825 1.966 2.818 -0.936 -0.202 C4 64J 1 64J C5 C2 C 0 1 Y N N 17.334 6.563 0.855 3.582 0.186 0.130 C5 64J 2 64J C6 C3 C 0 1 Y N N 18.290 7.481 1.128 4.974 0.000 0.328 C6 64J 3 64J N1 N1 N 0 1 Y N N 18.701 7.753 2.413 5.487 -1.213 0.191 N1 64J 4 64J N3 N2 N 0 1 Y N N 17.179 6.028 3.236 3.423 -2.125 -0.320 N3 64J 5 64J FAD F1 F 0 1 N N N 7.327 6.448 0.463 -6.568 -1.658 -0.060 FAD 64J 6 64J CAX C4 C 0 1 N N N 8.470 5.935 0.433 -5.387 -1.008 0.316 CAX 64J 7 64J FAE F2 F 0 1 N N N 8.354 4.316 0.440 -5.683 -0.002 1.242 FAE 64J 8 64J FAF F3 F 0 1 N N N 9.241 6.492 1.717 -4.511 -1.932 0.896 FAF 64J 9 64J OAM O1 O 0 1 N N N 9.091 6.369 -0.866 -4.774 -0.429 -0.837 OAM 64J 10 64J CAQ C5 C 0 1 Y N N 10.375 5.994 -1.028 -3.609 0.245 -0.645 CAQ 64J 11 64J CAH C6 C 0 1 Y N N 11.454 6.824 -0.752 -2.961 0.831 -1.722 CAH 64J 12 64J CAJ C7 C 0 1 Y N N 12.794 6.410 -0.946 -1.778 1.516 -1.527 CAJ 64J 13 64J CAG C8 C 0 1 Y N N 10.616 4.704 -1.454 -3.071 0.350 0.630 CAG 64J 14 64J CAI C9 C 0 1 Y N N 11.905 4.284 -1.633 -1.888 1.034 0.827 CAI 64J 15 64J CAR C10 C 0 1 Y N N 13.014 5.086 -1.331 -1.236 1.617 -0.252 CAR 64J 16 64J SAN S1 S 0 1 N N N 14.686 4.292 -1.532 0.274 2.490 -0.002 SAN 64J 17 64J CAU C11 C 0 1 Y N N 15.782 5.153 -0.136 1.483 1.208 -0.033 CAU 64J 18 64J SAO S2 S 0 1 Y N N 15.597 4.677 1.528 1.135 -0.470 -0.404 SAO 64J 19 64J C2 C12 C 0 1 Y N N 18.094 7.036 3.399 4.722 -2.249 -0.126 C2 64J 20 64J NAB N3 N 0 1 N N N 18.495 7.272 4.654 5.305 -3.500 -0.258 NAB 64J 21 64J NAC N4 N 0 1 N N N 18.908 8.225 0.125 5.785 1.073 0.658 NAC 64J 22 64J CAT C13 C 0 1 Y N N 16.763 6.139 -0.331 2.774 1.390 0.216 CAT 64J 23 64J CAA C14 C 0 1 N N N 16.957 6.674 -1.728 3.354 2.736 0.564 CAA 64J 24 64J H1 H1 H 0 1 N N N 11.264 7.819 -0.377 -3.382 0.752 -2.713 H1 64J 25 64J H2 H2 H 0 1 N N N 13.617 7.094 -0.801 -1.273 1.972 -2.366 H2 64J 26 64J H3 H3 H 0 1 N N N 9.793 4.031 -1.645 -3.579 -0.104 1.469 H3 64J 27 64J H4 H4 H 0 1 N N N 12.076 3.292 -2.024 -1.470 1.115 1.819 H4 64J 28 64J H5 H5 H 0 1 N N N 19.209 7.972 4.650 6.259 -3.608 -0.119 H5 64J 29 64J H6 H6 H 0 1 N N N 17.719 7.591 5.197 4.759 -4.268 -0.489 H6 64J 30 64J H7 H7 H 0 1 N N N 19.570 8.853 0.535 5.393 1.887 1.012 H7 64J 31 64J H8 H8 H 0 1 N N N 19.380 7.608 -0.505 6.745 1.010 0.537 H8 64J 32 64J H9 H9 H 0 1 N N N 16.266 7.512 -1.899 3.432 2.829 1.648 H9 64J 33 64J H10 H10 H 0 1 N N N 17.993 7.023 -1.846 4.344 2.831 0.119 H10 64J 34 64J H11 H11 H 0 1 N N N 16.754 5.876 -2.458 2.705 3.522 0.178 H11 64J 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 64J CAA CAT SING N N 1 64J CAI CAG DOUB Y N 2 64J CAI CAR SING Y N 3 64J SAN CAR SING N N 4 64J SAN CAU SING N N 5 64J CAG CAQ SING Y N 6 64J CAR CAJ DOUB Y N 7 64J CAQ OAM SING N N 8 64J CAQ CAH DOUB Y N 9 64J CAJ CAH SING Y N 10 64J OAM CAX SING N N 11 64J CAT CAU DOUB Y N 12 64J CAT C5 SING Y N 13 64J CAU SAO SING Y N 14 64J NAC C6 SING N N 15 64J CAX FAE SING N N 16 64J CAX FAD SING N N 17 64J CAX FAF SING N N 18 64J C5 C6 DOUB Y N 19 64J C5 C4 SING Y N 20 64J C6 N1 SING Y N 21 64J SAO C4 SING Y N 22 64J C4 N3 DOUB Y N 23 64J N1 C2 DOUB Y N 24 64J N3 C2 SING Y N 25 64J C2 NAB SING N N 26 64J CAH H1 SING N N 27 64J CAJ H2 SING N N 28 64J CAG H3 SING N N 29 64J CAI H4 SING N N 30 64J NAB H5 SING N N 31 64J NAB H6 SING N N 32 64J NAC H7 SING N N 33 64J NAC H8 SING N N 34 64J CAA H9 SING N N 35 64J CAA H10 SING N N 36 64J 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 64J SMILES ACDLabs 12.01 "c13nc(nc(c1c(c(Sc2ccc(OC(F)(F)F)cc2)s3)C)N)N" 64J InChI InChI 1.03 "InChI=1S/C14H11F3N4OS2/c1-6-9-10(18)20-13(19)21-11(9)24-12(6)23-8-4-2-7(3-5-8)22-14(15,16)17/h2-5H,1H3,(H4,18,19,20,21)" 64J InChIKey InChI 1.03 HDFJEMJYJKUGRK-UHFFFAOYSA-N 64J SMILES_CANONICAL CACTVS 3.385 "Cc1c(Sc2ccc(OC(F)(F)F)cc2)sc3nc(N)nc(N)c13" 64J SMILES CACTVS 3.385 "Cc1c(Sc2ccc(OC(F)(F)F)cc2)sc3nc(N)nc(N)c13" 64J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c2c(nc(nc2sc1Sc3ccc(cc3)OC(F)(F)F)N)N" 64J SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c2c(nc(nc2sc1Sc3ccc(cc3)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 64J "SYSTEMATIC NAME" ACDLabs 12.01 "5-methyl-6-{[4-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine" 64J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-methyl-6-[4-(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 64J "Create component" 2016-01-25 RCSB 64J "Initial release" 2017-01-25 RCSB #