data_67H # _chem_comp.id 67H _chem_comp.name "7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 F N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-11 _chem_comp.pdbx_modified_date 2016-03-11 _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 374.432 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 67H _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 5I2K _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 67H C4 C1 C 0 1 N N N -15.476 -16.743 25.090 1.893 1.287 1.642 C4 67H 1 67H C5 C2 C 0 1 N N N -16.065 -15.556 25.807 0.506 0.910 1.190 C5 67H 2 67H C6 C3 C 0 1 N N N -15.332 -14.615 26.507 -0.052 -0.274 1.585 C6 67H 3 67H C11 C4 C 0 1 N N N -19.483 -12.538 26.928 -3.799 1.049 -0.959 C11 67H 4 67H C7 C5 C 0 1 N N N -15.923 -13.440 27.063 -1.340 -0.602 1.154 C7 67H 5 67H C10 C6 C 0 1 N N N -18.183 -12.278 27.263 -3.295 0.084 -0.171 C10 67H 6 67H C13 C7 C 0 1 N N N -17.991 -14.354 26.166 -1.404 1.418 -0.007 C13 67H 7 67H N3 N1 N 0 1 N N N -14.055 -16.664 24.757 2.786 1.346 0.481 N3 67H 8 67H C1 C8 C 0 1 N N N -13.594 -18.286 26.626 4.104 3.402 0.353 C1 67H 9 67H C2 C9 C 0 1 N N N -13.065 -17.412 25.566 2.949 2.602 -0.254 C2 67H 10 67H O8 O1 O 0 1 N N N -15.336 -12.603 27.736 -1.852 -1.655 1.498 O8 67H 11 67H N9 N2 N 0 1 N N N -17.311 -13.302 26.850 -2.024 0.260 0.345 N9 67H 12 67H S12 S1 S 0 1 N N N -19.691 -14.054 26.100 -2.543 2.296 -1.041 S12 67H 13 67H N14 N3 N 0 1 N N N -17.464 -15.425 25.652 -0.190 1.727 0.407 N14 67H 14 67H C15 C10 C 0 1 N N N -20.705 -11.711 27.200 -5.151 1.070 -1.625 C15 67H 15 67H C16 C11 C 0 1 N N N -17.743 -11.126 28.058 -4.070 -1.122 0.132 C16 67H 16 67H O17 O2 O 0 1 N N N -17.718 -11.182 29.286 -4.758 -1.168 1.136 O17 67H 17 67H N18 N4 N 0 1 N N N -17.407 -10.042 27.372 -4.023 -2.181 -0.700 N18 67H 18 67H C19 C12 C 0 1 N N N -17.234 -8.748 28.010 -4.881 -3.344 -0.457 C19 67H 19 67H C20 C13 C 0 1 Y N N -13.654 -15.938 23.635 3.481 0.203 0.076 C20 67H 20 67H C21 C14 C 0 1 Y N N -14.566 -15.174 22.904 4.328 0.257 -1.024 C21 67H 21 67H C22 C15 C 0 1 Y N N -14.169 -14.495 21.767 5.014 -0.873 -1.422 C22 67H 22 67H C23 C16 C 0 1 Y N N -12.866 -14.596 21.374 4.859 -2.060 -0.726 C23 67H 23 67H C24 C17 C 0 1 Y N N -11.938 -15.338 22.047 4.016 -2.116 0.371 C24 67H 24 67H C25 C18 C 0 1 Y N N -12.335 -16.007 23.188 3.331 -0.987 0.776 C25 67H 25 67H F26 F1 F 0 1 N N N -12.462 -13.892 20.288 5.531 -3.164 -1.118 F26 67H 26 67H H1 H1 H 0 1 N N N -16.033 -16.876 24.151 1.865 2.262 2.128 H1 67H 27 67H H2 H2 H 0 1 N N N -15.621 -17.626 25.730 2.261 0.541 2.346 H2 67H 28 67H H3 H3 H 0 1 N N N -14.272 -14.775 26.638 0.497 -0.949 2.224 H3 67H 29 67H H5 H5 H 0 1 N N N -12.759 -18.779 27.146 3.886 3.619 1.399 H5 67H 30 67H H6 H6 H 0 1 N N N -14.170 -17.684 27.344 5.023 2.820 0.287 H6 67H 31 67H H7 H7 H 0 1 N N N -14.249 -19.049 26.179 4.226 4.337 -0.194 H7 67H 32 67H H8 H8 H 0 1 N N N -12.481 -18.041 24.878 3.168 2.385 -1.300 H8 67H 33 67H H9 H9 H 0 1 N N N -12.401 -16.676 26.043 2.030 3.184 -0.188 H9 67H 34 67H H10 H10 H 0 1 N N N -21.593 -12.228 26.808 -5.894 1.455 -0.928 H10 67H 35 67H H11 H11 H 0 1 N N N -20.815 -11.565 28.285 -5.112 1.712 -2.506 H11 67H 36 67H H12 H12 H 0 1 N N N -20.603 -10.733 26.707 -5.423 0.058 -1.925 H12 67H 37 67H H13 H13 H 0 1 N N N -17.268 -10.117 26.385 -3.421 -2.174 -1.461 H13 67H 38 67H H14 H14 H 0 1 N N N -16.958 -7.999 27.253 -5.926 -3.035 -0.482 H14 67H 39 67H H15 H15 H 0 1 N N N -18.175 -8.449 28.494 -4.704 -4.094 -1.228 H15 67H 40 67H H16 H16 H 0 1 N N N -16.438 -8.816 28.766 -4.651 -3.767 0.521 H16 67H 41 67H H17 H17 H 0 1 N N N -15.594 -15.113 23.231 4.449 1.183 -1.567 H17 67H 42 67H H18 H18 H 0 1 N N N -14.872 -13.900 21.204 5.672 -0.831 -2.277 H18 67H 43 67H H19 H19 H 0 1 N N N -10.919 -15.400 21.696 3.896 -3.043 0.912 H19 67H 44 67H H20 H20 H 0 1 N N N -11.615 -16.591 23.741 2.674 -1.032 1.632 H20 67H 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 67H F26 C23 SING N N 1 67H C23 C22 DOUB Y N 2 67H C23 C24 SING Y N 3 67H C22 C21 SING Y N 4 67H C24 C25 DOUB Y N 5 67H C21 C20 DOUB Y N 6 67H C25 C20 SING Y N 7 67H C20 N3 SING N N 8 67H N3 C4 SING N N 9 67H N3 C2 SING N N 10 67H C4 C5 SING N N 11 67H C2 C1 SING N N 12 67H N14 C5 SING N N 13 67H N14 C13 DOUB N N 14 67H C5 C6 DOUB N N 15 67H S12 C13 SING N N 16 67H S12 C11 SING N N 17 67H C13 N9 SING N N 18 67H C6 C7 SING N N 19 67H N9 C7 SING N N 20 67H N9 C10 SING N N 21 67H C11 C15 SING N N 22 67H C11 C10 DOUB N N 23 67H C7 O8 DOUB N N 24 67H C10 C16 SING N N 25 67H N18 C19 SING N N 26 67H N18 C16 SING N N 27 67H C16 O17 DOUB N N 28 67H C4 H1 SING N N 29 67H C4 H2 SING N N 30 67H C6 H3 SING N N 31 67H C1 H5 SING N N 32 67H C1 H6 SING N N 33 67H C1 H7 SING N N 34 67H C2 H8 SING N N 35 67H C2 H9 SING N N 36 67H C15 H10 SING N N 37 67H C15 H11 SING N N 38 67H C15 H12 SING N N 39 67H N18 H13 SING N N 40 67H C19 H14 SING N N 41 67H C19 H15 SING N N 42 67H C19 H16 SING N N 43 67H C21 H17 SING N N 44 67H C22 H18 SING N N 45 67H C24 H19 SING N N 46 67H C25 H20 SING N N 47 # 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 67H SMILES ACDLabs 12.01 "C(C2=CC(=O)N1C(=C(C)SC1=N2)C(=O)NC)N(CC)c3ccc(cc3)F" 67H InChI InChI 1.03 "InChI=1S/C18H19FN4O2S/c1-4-22(14-7-5-12(19)6-8-14)10-13-9-15(24)23-16(17(25)20-3)11(2)26-18(23)21-13/h5-9H,4,10H2,1-3H3,(H,20,25)" 67H InChIKey InChI 1.03 QUGAOEHDZBIECQ-UHFFFAOYSA-N 67H SMILES_CANONICAL CACTVS 3.385 "CCN(CC1=CC(=O)N2C(=N1)SC(=C2C(=O)NC)C)c3ccc(F)cc3" 67H SMILES CACTVS 3.385 "CCN(CC1=CC(=O)N2C(=N1)SC(=C2C(=O)NC)C)c3ccc(F)cc3" 67H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCN(CC1=CC(=O)N2C(=C(SC2=N1)C)C(=O)NC)c3ccc(cc3)F" 67H SMILES "OpenEye OEToolkits" 2.0.4 "CCN(CC1=CC(=O)N2C(=C(SC2=N1)C)C(=O)NC)c3ccc(cc3)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 67H "SYSTEMATIC NAME" ACDLabs 12.01 "7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide" 67H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "7-[[ethyl-(4-fluorophenyl)amino]methyl]-~{N},2-dimethyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 67H "Create component" 2016-02-11 RCSB 67H "Initial release" 2016-03-16 RCSB #