data_63W # _chem_comp.id 63W _chem_comp.name "5-methyl-6-{[4-(trifluoromethyl)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 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-21 _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 356.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 63W _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 5HPB _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 63W C4 C1 C 0 1 Y N N 28.780 12.992 -2.040 2.589 -0.920 -0.071 C4 63W 1 63W C5 C2 C 0 1 Y N N 27.966 12.862 -0.958 3.318 0.268 0.016 C5 63W 2 63W C6 C3 C 0 1 Y N N 26.638 12.526 -1.212 4.731 0.171 0.086 C6 63W 3 63W N1 N1 N 0 1 Y N N 26.223 12.332 -2.433 5.296 -1.026 0.065 N1 63W 4 63W N3 N2 N 0 1 Y N N 28.328 12.799 -3.305 3.245 -2.088 -0.080 N3 63W 5 63W CAA C4 C 0 1 N N N 28.011 13.104 1.557 2.992 2.843 0.105 CAA 63W 6 63W CAR C5 C 0 1 Y N N 28.623 13.105 0.192 2.456 1.437 0.019 CAR 63W 7 63W NAC N3 N 0 1 N N N 25.759 12.417 -0.193 5.510 1.313 0.173 NAC 63W 8 63W C2 C6 C 0 1 Y N N 27.030 12.482 -3.488 4.562 -2.129 -0.018 C2 63W 9 63W NAB N4 N 0 1 N N N 26.597 12.252 -4.714 5.198 -3.361 -0.031 NAB 63W 10 63W SAN S1 S 0 1 Y N N 30.420 13.423 -1.551 0.871 -0.559 -0.146 SAN 63W 11 63W CAT C7 C 0 1 Y N N 29.943 13.426 0.095 1.159 1.168 -0.060 CAT 63W 12 63W SAM S2 S 0 1 N N N 31.039 13.801 1.723 -0.111 2.390 -0.075 SAM 63W 13 63W CAP C8 C 0 1 Y N N 31.450 15.431 1.550 -1.587 1.428 -0.038 CAP 63W 14 63W CAG C9 C 0 1 Y N N 30.458 16.333 1.151 -2.105 0.995 1.177 CAG 63W 15 63W CAI C10 C 0 1 Y N N 30.767 17.670 0.959 -3.262 0.242 1.203 CAI 63W 16 63W CAS C11 C 0 1 Y N N 32.076 18.151 1.182 -3.905 -0.083 0.022 CAS 63W 17 63W CAW C12 C 0 1 N N N 32.416 19.540 0.972 -5.167 -0.906 0.054 CAW 63W 18 63W FAE F1 F 0 1 N N N 31.572 20.217 -0.117 -5.137 -1.762 1.160 FAE 63W 19 63W FAF F2 F 0 1 N N N 32.274 20.186 1.951 -6.274 -0.057 0.151 FAF 63W 20 63W FAD F3 F 0 1 N N N 33.678 19.612 0.615 -5.260 -1.663 -1.119 FAD 63W 21 63W CAJ C13 C 0 1 Y N N 33.037 17.223 1.603 -3.392 0.346 -1.189 CAJ 63W 22 63W CAH C14 C 0 1 Y N N 32.767 15.857 1.818 -2.239 1.105 -1.222 CAH 63W 23 63W H1 H1 H 0 1 N N N 28.095 12.099 1.996 3.278 3.184 -0.890 H1 63W 24 63W H2 H2 H 0 1 N N N 28.538 13.828 2.196 2.222 3.501 0.507 H2 63W 25 63W H3 H3 H 0 1 N N N 26.950 13.384 1.483 3.863 2.861 0.760 H3 63W 26 63W H4 H4 H 0 1 N N N 24.856 12.187 -0.555 5.114 2.183 0.012 H4 63W 27 63W H5 H5 H 0 1 N N N 26.061 11.697 0.432 6.451 1.242 0.395 H5 63W 28 63W H6 H6 H 0 1 N N N 27.353 12.356 -5.360 4.675 -4.176 -0.085 H6 63W 29 63W H7 H7 H 0 1 N N N 26.236 11.321 -4.771 6.166 -3.407 0.014 H7 63W 30 63W H8 H8 H 0 1 N N N 29.448 15.986 0.992 -1.604 1.248 2.100 H8 63W 31 63W H9 H9 H 0 1 N N N 29.996 18.354 0.634 -3.666 -0.095 2.146 H9 63W 32 63W H10 H10 H 0 1 N N N 34.044 17.575 1.773 -3.896 0.091 -2.109 H10 63W 33 63W H11 H11 H 0 1 N N N 33.527 15.174 2.169 -1.841 1.443 -2.168 H11 63W 34 # 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 63W NAB C2 SING N N 1 63W C2 N3 DOUB Y N 2 63W C2 N1 SING Y N 3 63W N3 C4 SING Y N 4 63W N1 C6 DOUB Y N 5 63W C4 SAN SING Y N 6 63W C4 C5 DOUB Y N 7 63W SAN CAT SING Y N 8 63W C6 C5 SING Y N 9 63W C6 NAC SING N N 10 63W C5 CAR SING Y N 11 63W FAE CAW SING N N 12 63W CAT CAR DOUB Y N 13 63W CAT SAM SING N N 14 63W CAR CAA SING N N 15 63W FAD CAW SING N N 16 63W CAI CAG DOUB Y N 17 63W CAI CAS SING Y N 18 63W CAW CAS SING N N 19 63W CAW FAF SING N N 20 63W CAG CAP SING Y N 21 63W CAS CAJ DOUB Y N 22 63W CAP SAM SING N N 23 63W CAP CAH DOUB Y N 24 63W CAJ CAH SING Y N 25 63W CAA H1 SING N N 26 63W CAA H2 SING N N 27 63W CAA H3 SING N N 28 63W NAC H4 SING N N 29 63W NAC H5 SING N N 30 63W NAB H6 SING N N 31 63W NAB H7 SING N N 32 63W CAG H8 SING N N 33 63W CAI H9 SING N N 34 63W CAJ H10 SING N N 35 63W CAH H11 SING N N 36 # 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 63W SMILES ACDLabs 12.01 "c12sc(c(c1c(N)nc(n2)N)C)Sc3ccc(cc3)C(F)(F)F" 63W InChI InChI 1.03 "InChI=1S/C14H11F3N4S2/c1-6-9-10(18)20-13(19)21-11(9)23-12(6)22-8-4-2-7(3-5-8)14(15,16)17/h2-5H,1H3,(H4,18,19,20,21)" 63W InChIKey InChI 1.03 VWQMUQCLRMRITR-UHFFFAOYSA-N 63W SMILES_CANONICAL CACTVS 3.385 "Cc1c(Sc2ccc(cc2)C(F)(F)F)sc3nc(N)nc(N)c13" 63W SMILES CACTVS 3.385 "Cc1c(Sc2ccc(cc2)C(F)(F)F)sc3nc(N)nc(N)c13" 63W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c2c(nc(nc2sc1Sc3ccc(cc3)C(F)(F)F)N)N" 63W SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c2c(nc(nc2sc1Sc3ccc(cc3)C(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 63W "SYSTEMATIC NAME" ACDLabs 12.01 "5-methyl-6-{[4-(trifluoromethyl)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine" 63W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-methyl-6-[4-(trifluoromethyl)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 63W "Create component" 2016-01-21 RCSB 63W "Initial release" 2017-01-25 RCSB #