data_A1BMD # _chem_comp.id A1BMD _chem_comp.name "2-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-3-(2-oxaspiro[3.3]heptan-6-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 F3 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2024-12-18 _chem_comp.pdbx_modified_date 2025-03-28 _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 448.481 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1BMD _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 9MJM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1BMD N1 N1 N 0 1 N N N N N N 6.169 30.611 -46.558 4.610 3.506 -1.050 N1 A1BMD 1 A1BMD N3 N2 N 0 1 N N N N N N 3.373 32.948 -44.438 1.153 1.700 0.240 N3 A1BMD 2 A1BMD C4 C1 C 0 1 N N N N N N 4.253 32.225 -45.211 2.303 2.313 -0.057 C4 A1BMD 3 A1BMD C5 C2 C 0 1 N N N N N N 5.726 32.543 -45.072 2.260 3.764 -0.462 C5 A1BMD 4 A1BMD C6 C3 C 0 1 N N N N N N 2.366 30.984 -46.179 3.443 0.266 0.390 C6 A1BMD 5 A1BMD C7 C4 C 0 1 N N N N N N 2.117 32.674 -44.426 1.117 0.434 0.597 C7 A1BMD 6 A1BMD C8 C5 C 0 1 N N N N N N 0.071 31.692 -45.485 2.194 -1.715 1.074 C8 A1BMD 7 A1BMD C10 C6 C 0 1 Y N N N N N 1.062 35.546 -42.833 -2.501 -0.215 0.656 C10 A1BMD 8 A1BMD C13 C7 C 0 1 Y N N N N N 0.047 38.109 -43.461 -4.689 -1.829 0.157 C13 A1BMD 9 A1BMD C15 C8 C 0 1 Y N N N N N -0.330 35.796 -42.784 -2.442 -1.567 0.940 C15 A1BMD 10 A1BMD C17 C9 C 0 1 N N N N N N 2.385 39.029 -43.892 -6.005 0.116 -0.707 C17 A1BMD 11 A1BMD C20 C10 C 0 1 N N N N N N -0.529 31.683 -46.909 1.989 -2.679 -0.109 C20 A1BMD 12 A1BMD C21 C11 C 0 1 N N N N N N 1.086 33.687 -41.099 -1.450 1.318 2.298 C21 A1BMD 13 A1BMD C22 C12 C 0 1 N N N N N N -2.236 29.683 -47.311 4.273 -1.940 -1.270 C22 A1BMD 14 A1BMD C1 C13 C 0 1 N N N N N N 6.532 32.002 -46.265 3.655 4.379 -0.349 C1 A1BMD 15 A1BMD C2 C14 C 0 1 N N N N N N 4.750 30.426 -46.917 4.800 2.260 -0.300 C2 A1BMD 16 A1BMD C3 C15 C 0 1 N N N N N N 3.806 31.257 -46.054 3.472 1.624 0.011 C3 A1BMD 17 A1BMD N2 N3 N 0 1 N N N N N N 1.560 31.766 -45.373 2.256 -0.306 0.678 N2 A1BMD 18 A1BMD O1 O1 O 0 1 N N N N N N 1.903 30.137 -46.949 4.475 -0.381 0.457 O1 A1BMD 19 A1BMD N4 N4 N 0 1 N N N N N N 1.197 33.202 -43.522 -0.086 -0.148 0.894 N4 A1BMD 20 A1BMD C9 C16 C 0 1 N N R N N N 1.590 34.154 -42.482 -1.306 0.664 0.922 C9 A1BMD 21 A1BMD C11 C17 C 0 1 Y N N N N N 1.956 36.591 -43.200 -3.654 0.329 0.123 C11 A1BMD 22 A1BMD C12 C18 C 0 1 Y N N N N N 1.439 37.881 -43.511 -4.748 -0.478 -0.126 C12 A1BMD 23 A1BMD C14 C19 C 0 1 Y N N N N N -0.832 37.071 -43.095 -3.538 -2.373 0.696 C14 A1BMD 24 A1BMD C16 C20 C 0 1 N N N N N N 3.464 36.333 -43.243 -3.718 1.803 -0.186 C16 A1BMD 25 A1BMD F1 F1 F 0 1 N N N N N N 3.262 39.293 -42.936 -6.965 -0.889 -0.868 F1 A1BMD 26 A1BMD F2 F2 F 0 1 N N N N N N 3.071 38.729 -44.998 -6.500 1.099 0.157 F2 A1BMD 27 A1BMD F3 F3 F 0 1 N N N N N N 1.712 40.157 -44.085 -5.719 0.690 -1.950 F3 A1BMD 28 A1BMD C18 C21 C 0 1 N N N N N N -0.605 30.319 -45.248 3.577 -2.362 1.269 C18 A1BMD 29 A1BMD C19 C22 C 0 1 N N N N N N -1.577 30.698 -46.381 3.512 -2.739 -0.210 C19 A1BMD 30 A1BMD C23 C23 C 0 1 N N N N N N -3.009 31.176 -46.141 4.227 -3.979 -0.748 C23 A1BMD 31 A1BMD O2 O2 O 0 1 N N N N N N -3.442 30.488 -47.350 4.399 -3.205 -1.955 O2 A1BMD 32 A1BMD H2 H1 H 0 1 N N N N N N 6.364 30.058 -45.748 5.490 3.976 -1.198 H2 A1BMD 33 A1BMD H51 H3 H 0 1 N N N N N N 6.105 32.085 -44.147 1.913 3.842 -1.493 H51 A1BMD 34 A1BMD H52 H4 H 0 1 N N N N N N 5.853 33.634 -45.020 1.575 4.302 0.192 H52 A1BMD 35 A1BMD HC8 H5 H 0 1 N N N N N N -0.411 32.467 -44.871 1.510 -1.891 1.904 HC8 A1BMD 36 A1BMD HC13 H6 H 0 0 N N N N N N -0.346 39.085 -43.705 -5.546 -2.459 -0.034 HC13 A1BMD 37 A1BMD HC15 H7 H 0 0 N N N N N N -1.009 35.004 -42.506 -1.539 -1.993 1.352 HC15 A1BMD 38 A1BMD H202 H8 H 0 0 N N N N N N 0.135 31.275 -47.685 1.532 -3.627 0.172 H202 A1BMD 39 A1BMD H201 H9 H 0 0 N N N N N N -0.934 32.650 -47.243 1.512 -2.216 -0.973 H201 A1BMD 40 A1BMD H213 H10 H 0 0 N N N N N N 1.391 34.414 -40.332 -1.510 0.545 3.064 H213 A1BMD 41 A1BMD H212 H11 H 0 0 N N N N N N -0.011 33.610 -41.116 -0.586 1.954 2.490 H212 A1BMD 42 A1BMD H211 H12 H 0 0 N N N N N N 1.519 32.704 -40.864 -2.357 1.922 2.319 H211 A1BMD 43 A1BMD H221 H13 H 0 0 N N N N N N -2.376 28.689 -46.862 3.660 -1.210 -1.798 H221 A1BMD 44 A1BMD H222 H14 H 0 0 N N N N N N -1.736 29.578 -48.285 5.220 -1.529 -0.919 H222 A1BMD 45 A1BMD H11 H15 H 0 1 N N N N N N 7.605 32.051 -46.026 3.936 4.460 0.702 H11 A1BMD 46 A1BMD H12 H16 H 0 1 N N N N N N 6.325 32.622 -47.150 3.658 5.368 -0.808 H12 A1BMD 47 A1BMD H21 H17 H 0 1 N N N N N N 4.613 30.718 -47.969 5.399 1.570 -0.894 H21 A1BMD 48 A1BMD H22 H18 H 0 1 N N N N N N 4.493 29.363 -46.795 5.321 2.477 0.632 H22 A1BMD 49 A1BMD HN4 H19 H 0 1 N N N N N N 0.239 32.922 -43.586 -0.132 -1.098 1.084 HN4 A1BMD 50 A1BMD HC9 H20 H 0 1 N N N N N N 2.688 34.205 -42.442 -1.245 1.437 0.156 HC9 A1BMD 51 A1BMD HC14 H21 H 0 0 N N N N N N -1.895 37.256 -43.053 -3.491 -3.429 0.917 HC14 A1BMD 52 A1BMD H161 H22 H 0 0 N N N N N N 3.902 36.548 -42.257 -3.382 1.975 -1.208 H161 A1BMD 53 A1BMD H163 H23 H 0 0 N N N N N N 3.648 35.280 -43.504 -4.745 2.152 -0.077 H163 A1BMD 54 A1BMD H162 H24 H 0 0 N N N N N N 3.926 36.985 -43.999 -3.074 2.348 0.505 H162 A1BMD 55 A1BMD H182 H25 H 0 0 N N N N N N -1.073 30.200 -44.260 4.366 -1.646 1.504 H182 A1BMD 56 A1BMD H181 H26 H 0 0 N N N N N N 0.033 29.448 -45.459 3.569 -3.219 1.941 H181 A1BMD 57 A1BMD H232 H27 H 0 0 N N N N N N -3.130 32.269 -46.179 5.161 -4.209 -0.235 H232 A1BMD 58 A1BMD H231 H28 H 0 0 N N N N N N -3.463 30.788 -45.217 3.579 -4.847 -0.866 H231 A1BMD 59 # 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 A1BMD O2 C22 SING N N 1 A1BMD O2 C23 SING N N 2 A1BMD C22 C19 SING N N 3 A1BMD O1 C6 DOUB N N 4 A1BMD C2 N1 SING N N 5 A1BMD C2 C3 SING N N 6 A1BMD C20 C19 SING N N 7 A1BMD C20 C8 SING N N 8 A1BMD N1 C1 SING N N 9 A1BMD C19 C23 SING N N 10 A1BMD C19 C18 SING N N 11 A1BMD C1 C5 SING N N 12 A1BMD C6 C3 SING N N 13 A1BMD C6 N2 SING N N 14 A1BMD C3 C4 DOUB N N 15 A1BMD C8 N2 SING N N 16 A1BMD C8 C18 SING N N 17 A1BMD N2 C7 SING N N 18 A1BMD C4 C5 SING N N 19 A1BMD C4 N3 SING N N 20 A1BMD F2 C17 SING N N 21 A1BMD N3 C7 DOUB N N 22 A1BMD C7 N4 SING N N 23 A1BMD F3 C17 SING N N 24 A1BMD C17 C12 SING N N 25 A1BMD C17 F1 SING N N 26 A1BMD N4 C9 SING N N 27 A1BMD C12 C13 DOUB Y N 28 A1BMD C12 C11 SING Y N 29 A1BMD C13 C14 SING Y N 30 A1BMD C16 C11 SING N N 31 A1BMD C11 C10 DOUB Y N 32 A1BMD C14 C15 DOUB Y N 33 A1BMD C10 C15 SING Y N 34 A1BMD C10 C9 SING N N 35 A1BMD C9 C21 SING N N 36 A1BMD N1 H2 SING N N 37 A1BMD C5 H51 SING N N 38 A1BMD C5 H52 SING N N 39 A1BMD C8 HC8 SING N N 40 A1BMD C13 HC13 SING N N 41 A1BMD C15 HC15 SING N N 42 A1BMD C20 H202 SING N N 43 A1BMD C20 H201 SING N N 44 A1BMD C21 H213 SING N N 45 A1BMD C21 H212 SING N N 46 A1BMD C21 H211 SING N N 47 A1BMD C22 H221 SING N N 48 A1BMD C22 H222 SING N N 49 A1BMD C1 H11 SING N N 50 A1BMD C1 H12 SING N N 51 A1BMD C2 H21 SING N N 52 A1BMD C2 H22 SING N N 53 A1BMD N4 HN4 SING N N 54 A1BMD C9 HC9 SING N N 55 A1BMD C14 HC14 SING N N 56 A1BMD C16 H161 SING N N 57 A1BMD C16 H163 SING N N 58 A1BMD C16 H162 SING N N 59 A1BMD C18 H182 SING N N 60 A1BMD C18 H181 SING N N 61 A1BMD C23 H232 SING N N 62 A1BMD C23 H231 SING N N 63 # 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 A1BMD SMILES ACDLabs 14.52 "FC(F)(F)c1cccc(c1C)C(C)NC1=NC=2CCNCC=2C(=O)N1C1CC2(C1)COC2" A1BMD InChI InChI 1.06 "InChI=1S/C23H27F3N4O2/c1-13-16(4-3-5-18(13)23(24,25)26)14(2)28-21-29-19-6-7-27-10-17(19)20(31)30(21)15-8-22(9-15)11-32-12-22/h3-5,14-15,27H,6-12H2,1-2H3,(H,28,29)/t14-/m1/s1" A1BMD InChIKey InChI 1.06 PYRHXRXTFLTMDD-CQSZACIVSA-N A1BMD SMILES_CANONICAL CACTVS 3.385 "C[C@@H](NC1=NC2=C(CNCC2)C(=O)N1C3CC4(COC4)C3)c5cccc(c5C)C(F)(F)F" A1BMD SMILES CACTVS 3.385 "C[CH](NC1=NC2=C(CNCC2)C(=O)N1C3CC4(COC4)C3)c5cccc(c5C)C(F)(F)F" A1BMD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(cccc1C(F)(F)F)[C@@H](C)NC2=NC3=C(CNCC3)C(=O)N2C4CC5(C4)COC5" A1BMD SMILES "OpenEye OEToolkits" 3.1.0.0 "Cc1c(cccc1C(F)(F)F)C(C)NC2=NC3=C(CNCC3)C(=O)N2C4CC5(C4)COC5" # 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 A1BMD "SYSTEMATIC NAME" ACDLabs 14.52 "2-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-3-(2-oxaspiro[3.3]heptan-6-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one" A1BMD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[[(1~{R})-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxaspiro[3.3]heptan-6-yl)-5,6,7,8-tetrahydropyrido[4,3-d]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 A1BMD "Create component" 2024-12-18 RCSB A1BMD "Initial release" 2025-04-02 RCSB #