data_1TT # _chem_comp.id 1TT _chem_comp.name "(8S)-9-[(5-chloranylpyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 Cl F3 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-14 _chem_comp.pdbx_modified_date 2014-10-17 _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 445.866 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1TT _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 4OYS _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 1TT C1 C1 C 0 1 N N N 17.365 -17.532 -23.292 -2.578 2.381 -0.914 C1 1TT 1 1TT C2 C2 C 0 1 N N N 16.783 -16.238 -22.949 -3.382 1.134 -1.231 C2 1TT 2 1TT C3 C3 C 0 1 N N N 17.587 -15.073 -22.826 -2.828 0.000 -0.392 C3 1TT 3 1TT C8 C4 C 0 1 N N S 21.520 -17.483 -24.333 1.422 1.637 -0.140 C8 1TT 4 1TT C9 C5 C 0 1 N N N 20.961 -18.749 -23.665 1.076 3.060 -0.539 C9 1TT 5 1TT C10 C6 C 0 1 N N N 19.443 -18.837 -23.837 -0.408 3.331 -0.381 C10 1TT 6 1TT C13 C7 C 0 1 N N N 21.323 -17.436 -25.836 1.089 1.440 1.341 C13 1TT 7 1TT C20 C8 C 0 1 N N N 15.291 -12.347 -21.809 -3.895 -3.282 0.521 C20 1TT 8 1TT C21 C9 C 0 1 N N R 15.664 -13.439 -22.791 -3.118 -2.041 0.974 C21 1TT 9 1TT C22 C10 C 0 1 N N N 21.637 -14.943 -23.703 0.980 -0.706 -0.468 C22 1TT 10 1TT C24 C11 C 0 1 Y N N 21.642 -13.055 -22.002 3.404 -0.901 0.162 C24 1TT 11 1TT C30 C12 C 0 1 N N N 15.324 -13.090 -24.231 -1.635 -2.210 0.637 C30 1TT 12 1TT N4 N1 N 0 1 N N N 18.957 -15.145 -23.116 -1.527 -0.115 -0.318 N4 1TT 13 1TT N5 N2 N 0 1 N N N 18.807 -17.546 -23.515 -1.226 2.205 -0.791 N5 1TT 14 1TT C6 C13 C 0 1 N N S 19.536 -16.328 -23.394 -0.726 0.867 -1.053 C6 1TT 15 1TT N7 N3 N 0 1 N N N 20.955 -16.298 -23.661 0.688 0.660 -0.922 N7 1TT 16 1TT N11 N4 N 0 1 N N N 17.127 -13.851 -22.643 -3.657 -0.870 0.264 N11 1TT 17 1TT O12 O1 O 0 1 N N N 16.796 -18.625 -23.408 -3.100 3.468 -0.782 O12 1TT 18 1TT F14 F1 F 0 1 N N N 20.103 -17.020 -26.180 -0.298 1.496 1.518 F14 1TT 19 1TT F15 F2 F 0 1 N N N 22.186 -16.598 -26.401 1.563 0.194 1.764 F15 1TT 20 1TT F16 F3 F 0 1 N N N 21.500 -18.622 -26.420 1.696 2.450 2.094 F16 1TT 21 1TT C17 C14 C 0 1 N N N 18.085 -12.751 -22.452 -5.114 -0.662 0.281 C17 1TT 22 1TT C18 C15 C 0 1 N N N 17.550 -11.750 -21.453 -5.794 -1.970 -0.139 C18 1TT 23 1TT O19 O2 O 0 1 N N N 16.253 -11.273 -21.817 -5.297 -3.041 0.669 O19 1TT 24 1TT C23 C16 C 0 1 Y N N 21.882 -14.403 -22.325 2.411 -1.048 -0.794 C23 1TT 25 1TT C25 C17 C 0 1 Y N N 21.879 -12.622 -20.668 4.707 -1.229 -0.183 C25 1TT 26 1TT C26 C18 C 0 1 Y N N 22.343 -13.543 -19.686 4.969 -1.694 -1.459 C26 1TT 27 1TT N27 N5 N 0 1 Y N N 22.568 -14.856 -19.993 3.998 -1.827 -2.341 N27 1TT 28 1TT C28 C19 C 0 1 Y N N 22.334 -15.263 -21.278 2.750 -1.514 -2.051 C28 1TT 29 1TT CL1 CL1 CL 0 0 N N N 21.567 -10.986 -20.218 5.992 -1.057 0.972 CL1 1TT 30 1TT H1 H1 H 0 1 N N N 16.035 -16.019 -23.725 -4.431 1.298 -0.984 H1 1TT 31 1TT H2 H2 H 0 1 N N N 16.279 -16.371 -21.980 -3.286 0.892 -2.290 H2 1TT 32 1TT H3 H3 H 0 1 N N N 22.605 -17.481 -24.151 2.490 1.477 -0.285 H3 1TT 33 1TT H4 H4 H 0 1 N N N 21.427 -19.633 -24.124 1.634 3.753 0.091 H4 1TT 34 1TT H5 H5 H 0 1 N N N 21.200 -18.725 -22.592 1.359 3.218 -1.580 H5 1TT 35 1TT H6 H6 H 0 1 N N N 19.212 -19.103 -24.879 -0.617 3.556 0.665 H6 1TT 36 1TT H7 H7 H 0 1 N N N 19.048 -19.612 -23.164 -0.674 4.198 -0.986 H7 1TT 37 1TT H8 H8 H 0 1 N N N 14.304 -11.944 -22.081 -3.671 -3.490 -0.525 H8 1TT 38 1TT H9 H9 H 0 1 N N N 15.245 -12.777 -20.798 -3.606 -4.136 1.133 H9 1TT 39 1TT H10 H10 H 0 1 N N N 15.061 -14.321 -22.529 -3.237 -1.905 2.049 H10 1TT 40 1TT H11 H11 H 0 1 N N N 22.601 -15.045 -24.223 0.828 -0.771 0.609 H11 1TT 41 1TT H12 H12 H 0 1 N N N 20.996 -14.238 -24.254 0.315 -1.407 -0.972 H12 1TT 42 1TT H13 H13 H 0 1 N N N 21.285 -12.364 -22.751 3.169 -0.535 1.151 H13 1TT 43 1TT H14 H14 H 0 1 N N N 14.265 -12.799 -24.298 -1.067 -1.390 1.075 H14 1TT 44 1TT H15 H15 H 0 1 N N N 15.956 -12.254 -24.564 -1.276 -3.157 1.041 H15 1TT 45 1TT H16 H16 H 0 1 N N N 15.505 -13.965 -24.873 -1.506 -2.204 -0.445 H16 1TT 46 1TT H17 H17 H 0 1 N N N 19.718 -16.517 -22.326 -0.939 0.679 -2.105 H17 1TT 47 1TT H19 H19 H 0 1 N N N 19.036 -13.160 -22.081 -5.434 -0.387 1.286 H19 1TT 48 1TT H20 H20 H 0 1 N N N 18.254 -12.247 -23.415 -5.379 0.131 -0.418 H20 1TT 49 1TT H21 H21 H 0 1 N N N 17.487 -12.232 -20.466 -6.872 -1.880 -0.001 H21 1TT 50 1TT H22 H22 H 0 1 N N N 18.241 -10.896 -21.401 -5.577 -2.173 -1.187 H22 1TT 51 1TT H23 H23 H 0 1 N N N 22.521 -13.197 -18.678 5.981 -1.951 -1.736 H23 1TT 52 1TT H24 H24 H 0 1 N N N 22.502 -16.303 -21.516 1.982 -1.632 -2.801 H24 1TT 53 # 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 1TT F16 C13 SING N N 1 1TT F15 C13 SING N N 2 1TT F14 C13 SING N N 3 1TT C13 C8 SING N N 4 1TT C8 C9 SING N N 5 1TT C8 N7 SING N N 6 1TT C30 C21 SING N N 7 1TT C10 C9 SING N N 8 1TT C10 N5 SING N N 9 1TT C22 N7 SING N N 10 1TT C22 C23 SING N N 11 1TT N7 C6 SING N N 12 1TT N5 C6 SING N N 13 1TT N5 C1 SING N N 14 1TT O12 C1 DOUB N N 15 1TT C6 N4 SING N N 16 1TT C1 C2 SING N N 17 1TT N4 C3 DOUB N N 18 1TT C2 C3 SING N N 19 1TT C3 N11 SING N N 20 1TT C21 N11 SING N N 21 1TT C21 C20 SING N N 22 1TT N11 C17 SING N N 23 1TT C17 C18 SING N N 24 1TT C23 C24 DOUB Y N 25 1TT C23 C28 SING Y N 26 1TT C24 C25 SING Y N 27 1TT O19 C20 SING N N 28 1TT O19 C18 SING N N 29 1TT C28 N27 DOUB Y N 30 1TT C25 CL1 SING N N 31 1TT C25 C26 DOUB Y N 32 1TT N27 C26 SING Y N 33 1TT C2 H1 SING N N 34 1TT C2 H2 SING N N 35 1TT C8 H3 SING N N 36 1TT C9 H4 SING N N 37 1TT C9 H5 SING N N 38 1TT C10 H6 SING N N 39 1TT C10 H7 SING N N 40 1TT C20 H8 SING N N 41 1TT C20 H9 SING N N 42 1TT C21 H10 SING N N 43 1TT C22 H11 SING N N 44 1TT C22 H12 SING N N 45 1TT C24 H13 SING N N 46 1TT C30 H14 SING N N 47 1TT C30 H15 SING N N 48 1TT C30 H16 SING N N 49 1TT C6 H17 SING N N 50 1TT C17 H19 SING N N 51 1TT C17 H20 SING N N 52 1TT C18 H21 SING N N 53 1TT C18 H22 SING N N 54 1TT C26 H23 SING N N 55 1TT C28 H24 SING N N 56 # 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 1TT SMILES ACDLabs 12.01 "FC(F)(F)C3N(C2N=C(N1C(COCC1)C)CC(=O)N2CC3)Cc4cc(Cl)cnc4" 1TT InChI InChI 1.03 "InChI=1S/C19H23ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6,8-9,12,15,18H,2-5,7,10-11H2,1H3/t12-,15+,18+/m1/s1" 1TT InChIKey InChI 1.03 HTJGYDUKBSAZGM-MRAWALMUSA-N 1TT SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1COCCN1C2=N[C@@H]3N(Cc4cncc(Cl)c4)[C@@H](CCN3C(=O)C2)C(F)(F)F" 1TT SMILES CACTVS 3.385 "C[CH]1COCCN1C2=N[CH]3N(Cc4cncc(Cl)c4)[CH](CCN3C(=O)C2)C(F)(F)F" 1TT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]1COCCN1C2=NC3N(CC[C@H](N3Cc4cc(cnc4)Cl)C(F)(F)F)C(=O)C2" 1TT SMILES "OpenEye OEToolkits" 1.9.2 "CC1COCCN1C2=NC3N(CCC(N3Cc4cc(cnc4)Cl)C(F)(F)F)C(=O)C2" # 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 1TT "SYSTEMATIC NAME" ACDLabs 12.01 "(8S,9aS)-9-[(5-chloropyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-3,6,7,8,9,9a-hexahydro-4H-pyrimido[1,2-a]pyrimidin-4-one" 1TT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(8S)-9-[(5-chloranylpyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1TT "Create component" 2014-02-14 RCSB 1TT "Modify descriptor" 2014-09-05 RCSB 1TT "Initial release" 2014-10-22 RCSB #