data_GW7 # _chem_comp.id GW7 _chem_comp.name "N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthieno[3,2-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 Cl F N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 413.896 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GW7 _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 2R4B _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 GW7 F1 F1 F 0 1 N N N 10.723 15.093 -41.769 8.349 0.032 1.955 F1 GW7 1 GW7 C1 C1 C 0 1 Y N N 11.086 13.804 -41.721 7.578 0.407 0.911 C1 GW7 2 GW7 C2 C2 C 0 1 Y N N 10.261 12.879 -41.123 8.162 0.718 -0.305 C2 GW7 3 GW7 C3 C3 C 0 1 Y N N 10.657 11.557 -41.083 7.373 1.101 -1.372 C3 GW7 4 GW7 C4 C4 C 0 1 Y N N 11.865 11.175 -41.633 6.000 1.174 -1.226 C4 GW7 5 GW7 C5 C5 C 0 1 Y N N 12.683 12.105 -42.235 5.415 0.864 -0.012 C5 GW7 6 GW7 C6 C6 C 0 1 N N N 13.989 11.682 -42.819 3.919 0.943 0.145 C6 GW7 7 GW7 O1 O1 O 0 1 N N N 14.686 12.832 -43.293 3.337 -0.319 -0.186 O1 GW7 8 GW7 C7 C7 C 0 1 Y N N 15.569 13.342 -42.335 1.984 -0.419 -0.096 C7 GW7 9 GW7 C8 C8 C 0 1 Y N N 15.951 12.661 -41.195 1.234 0.677 0.304 C8 GW7 10 GW7 C9 C9 C 0 1 Y N N 16.836 13.243 -40.308 -0.141 0.577 0.396 C9 GW7 11 GW7 C10 C10 C 0 1 Y N N 17.354 14.507 -40.534 -0.772 -0.621 0.089 C10 GW7 12 GW7 N1 N1 N 0 1 N N N 18.267 15.094 -39.633 -2.165 -0.722 0.182 N1 GW7 13 GW7 C11 C11 C 0 1 Y N N 18.164 16.385 -39.082 -2.960 0.379 -0.095 C11 GW7 14 GW7 N2 N2 N 0 1 Y N N 17.143 17.224 -39.297 -2.423 1.500 -0.561 N2 GW7 15 GW7 C12 C12 C 0 1 Y N N 17.169 18.423 -38.706 -3.177 2.552 -0.827 C12 GW7 16 GW7 N3 N3 N 0 1 Y N N 18.092 18.946 -37.890 -4.474 2.552 -0.651 N3 GW7 17 GW7 C13 C13 C 0 1 Y N N 19.121 18.104 -37.672 -5.116 1.457 -0.181 C13 GW7 18 GW7 C14 C14 C 0 1 Y N N 20.250 18.362 -36.852 -6.482 1.260 0.074 C14 GW7 19 GW7 C15 C15 C 0 1 Y N N 21.147 17.319 -36.804 -6.815 0.065 0.537 C15 GW7 20 GW7 C16 C16 C 0 1 N N N 22.430 17.166 -36.080 -8.220 -0.361 0.877 C16 GW7 21 GW7 C17 C17 C 0 1 N N N 22.652 15.923 -35.515 -8.878 -0.979 -0.359 C17 GW7 22 GW7 S1 S1 S 0 1 Y N N 20.590 16.020 -37.779 -5.395 -0.955 0.702 S1 GW7 23 GW7 C18 C18 C 0 1 Y N N 19.163 16.846 -38.252 -4.350 0.326 0.106 C18 GW7 24 GW7 C19 C19 C 0 1 Y N N 16.968 15.176 -41.677 -0.021 -1.718 -0.312 C19 GW7 25 GW7 C20 C20 C 0 1 Y N N 16.085 14.601 -42.565 1.353 -1.615 -0.409 C20 GW7 26 GW7 CL1 CL1 CL 0 0 N N N 15.634 15.480 -43.976 2.292 -2.984 -0.917 CL1 GW7 27 GW7 C21 C21 C 0 1 Y N N 12.286 13.427 -42.278 6.202 0.475 1.055 C21 GW7 28 GW7 H2 H2 H 0 1 N N N 9.319 13.182 -40.692 9.235 0.662 -0.419 H2 GW7 29 GW7 H3 H3 H 0 1 N N N 10.020 10.818 -40.620 7.828 1.345 -2.321 H3 GW7 30 GW7 H4 H4 H 0 1 N N N 12.170 10.140 -41.591 5.384 1.473 -2.061 H4 GW7 31 GW7 H61 H61 H 0 1 N N N 13.811 10.989 -43.654 3.675 1.196 1.177 H61 GW7 32 GW7 H62 H62 H 0 1 N N N 14.591 11.177 -42.049 3.524 1.711 -0.520 H62 GW7 33 GW7 H8 H8 H 0 1 N N N 15.558 11.675 -40.998 1.724 1.609 0.543 H8 GW7 34 GW7 H9 H9 H 0 1 N N N 17.130 12.701 -39.421 -0.724 1.431 0.708 H9 GW7 35 GW7 H1 H1 H 0 1 N N N 19.057 14.544 -39.362 -2.574 -1.562 0.441 H1 GW7 36 GW7 H12 H12 H 0 1 N N N 16.324 19.061 -38.917 -2.704 3.447 -1.204 H12 GW7 37 GW7 H14 H14 H 0 1 N N N 20.392 19.289 -36.316 -7.216 2.034 -0.097 H14 GW7 38 GW7 H161 H161 H 0 0 N N N 23.240 17.351 -36.801 -8.192 -1.097 1.680 H161 GW7 39 GW7 H162 H162 H 0 0 N N N 22.395 17.879 -35.243 -8.795 0.507 1.199 H162 GW7 40 GW7 H171 H171 H 0 0 N N N 22.711 15.164 -36.309 -8.905 -0.242 -1.162 H171 GW7 41 GW7 H172 H172 H 0 0 N N N 23.597 15.939 -34.953 -8.302 -1.847 -0.681 H172 GW7 42 GW7 H173 H173 H 0 0 N N N 21.824 15.677 -34.834 -9.894 -1.287 -0.113 H173 GW7 43 GW7 H19 H19 H 0 1 N N N 17.362 16.161 -41.878 -0.512 -2.650 -0.551 H19 GW7 44 GW7 H21 H21 H 0 1 N N N 12.918 14.165 -42.749 5.746 0.232 2.003 H21 GW7 45 # 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 GW7 CL1 C20 SING N N 1 GW7 O1 C6 SING N N 2 GW7 O1 C7 SING N N 3 GW7 C6 C5 SING N N 4 GW7 C20 C7 DOUB Y N 5 GW7 C20 C19 SING Y N 6 GW7 C7 C8 SING Y N 7 GW7 C21 C5 DOUB Y N 8 GW7 C21 C1 SING Y N 9 GW7 C5 C4 SING Y N 10 GW7 F1 C1 SING N N 11 GW7 C1 C2 DOUB Y N 12 GW7 C19 C10 DOUB Y N 13 GW7 C4 C3 DOUB Y N 14 GW7 C8 C9 DOUB Y N 15 GW7 C2 C3 SING Y N 16 GW7 C10 C9 SING Y N 17 GW7 C10 N1 SING N N 18 GW7 N1 C11 SING N N 19 GW7 N2 C11 DOUB Y N 20 GW7 N2 C12 SING Y N 21 GW7 C11 C18 SING Y N 22 GW7 C12 N3 DOUB Y N 23 GW7 C18 S1 SING Y N 24 GW7 C18 C13 DOUB Y N 25 GW7 N3 C13 SING Y N 26 GW7 S1 C15 SING Y N 27 GW7 C13 C14 SING Y N 28 GW7 C14 C15 DOUB Y N 29 GW7 C15 C16 SING N N 30 GW7 C16 C17 SING N N 31 GW7 C2 H2 SING N N 32 GW7 C3 H3 SING N N 33 GW7 C4 H4 SING N N 34 GW7 C6 H61 SING N N 35 GW7 C6 H62 SING N N 36 GW7 C8 H8 SING N N 37 GW7 C9 H9 SING N N 38 GW7 N1 H1 SING N N 39 GW7 C12 H12 SING N N 40 GW7 C14 H14 SING N N 41 GW7 C16 H161 SING N N 42 GW7 C16 H162 SING N N 43 GW7 C17 H171 SING N N 44 GW7 C17 H172 SING N N 45 GW7 C17 H173 SING N N 46 GW7 C19 H19 SING N N 47 GW7 C21 H21 SING N N 48 # 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 GW7 SMILES ACDLabs 10.04 "Fc1cccc(c1)COc2ccc(cc2Cl)Nc4ncnc3c4sc(c3)CC" GW7 SMILES_CANONICAL CACTVS 3.341 "CCc1sc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2c1" GW7 SMILES CACTVS 3.341 "CCc1sc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2c1" GW7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCc1cc2c(s1)c(ncn2)Nc3ccc(c(c3)Cl)OCc4cccc(c4)F" GW7 SMILES "OpenEye OEToolkits" 1.5.0 "CCc1cc2c(s1)c(ncn2)Nc3ccc(c(c3)Cl)OCc4cccc(c4)F" GW7 InChI InChI 1.03 "InChI=1S/C21H17ClFN3OS/c1-2-16-10-18-20(28-16)21(25-12-24-18)26-15-6-7-19(17(22)9-15)27-11-13-4-3-5-14(23)8-13/h3-10,12H,2,11H2,1H3,(H,24,25,26)" GW7 InChIKey InChI 1.03 ABWPTSQSOHEFDW-UHFFFAOYSA-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 GW7 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthieno[3,2-d]pyrimidin-4-amine" GW7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethyl-thieno[2,3-e]pyrimidin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GW7 "Create component" 2007-10-01 RCSB GW7 "Modify aromatic_flag" 2011-06-04 RCSB GW7 "Modify descriptor" 2011-06-04 RCSB #