data_MMW # _chem_comp.id MMW _chem_comp.name "2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 F3 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-18 _chem_comp.pdbx_modified_date 2020-01-10 _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 380.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MMW _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 6T6F _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 MMW C1 C1 C 0 1 N N N -17.718 21.228 -21.392 4.623 3.105 1.026 C1 MMW 1 MMW C2 C2 C 0 1 N N N -18.147 22.368 -22.313 3.099 3.191 0.896 C2 MMW 2 MMW C3 C3 C 0 1 N N N -17.717 23.708 -21.754 2.500 1.790 1.036 C3 MMW 3 MMW C4 C4 C 0 1 N N N -15.908 22.647 -20.452 4.506 0.780 0.125 C4 MMW 4 MMW C5 C5 C 0 1 Y N N -15.384 24.492 -21.991 2.434 -0.319 0.007 C5 MMW 5 MMW C7 C6 C 0 1 Y N N -13.524 25.913 -23.336 1.247 -2.730 0.050 C7 MMW 6 MMW C9 C7 C 0 1 Y N N -14.916 26.109 -23.537 0.486 -1.549 -0.087 C9 MMW 7 MMW N N1 N 0 1 N N N -15.895 20.196 -20.093 4.859 2.683 -1.376 N MMW 8 MMW C C8 C 0 1 N N S -16.246 21.280 -21.018 5.165 2.151 -0.041 C MMW 9 MMW O O1 O 0 1 N N N -12.625 27.596 -24.746 -0.616 -4.132 0.077 O MMW 10 MMW C10 C9 C 0 1 Y N N -16.596 27.631 -24.733 -1.618 -0.449 -0.477 C10 MMW 11 MMW C11 C10 C 0 1 Y N N -17.785 26.926 -24.580 -1.072 0.537 -1.290 C11 MMW 12 MMW C12 C11 C 0 1 Y N N -18.986 27.512 -24.942 -1.795 1.681 -1.565 C12 MMW 13 MMW C13 C12 C 0 1 Y N N -19.006 28.801 -25.445 -3.061 1.846 -1.032 C13 MMW 14 MMW C14 C13 C 0 1 Y N N -17.826 29.515 -25.597 -3.607 0.866 -0.223 C14 MMW 15 MMW C15 C14 C 0 1 Y N N -16.618 28.919 -25.257 -2.891 -0.283 0.051 C15 MMW 16 MMW C16 C15 C 0 1 N N N -17.849 30.940 -26.048 -4.986 1.050 0.356 C16 MMW 17 MMW C6 C16 C 0 1 Y N N -13.213 25.042 -22.298 2.637 -2.611 0.157 C6 MMW 18 MMW C8 C17 C 0 1 N N N -12.419 26.541 -24.127 0.598 -4.051 0.068 C8 MMW 19 MMW F F1 F 0 1 N N N -19.046 31.327 -26.472 -5.818 0.015 -0.084 F MMW 20 MMW F1 F2 F 0 1 N N N -17.005 31.175 -27.045 -4.913 1.028 1.753 F1 MMW 21 MMW F2 F3 F 0 1 N N N -17.509 31.783 -25.078 -5.508 2.278 -0.065 F2 MMW 22 MMW N1 N2 N 0 1 N N N -16.296 23.682 -21.410 3.050 0.916 -0.008 N1 MMW 23 MMW N2 N3 N 0 1 Y N N -14.114 24.361 -21.586 3.182 -1.409 0.137 N2 MMW 24 MMW N3 N4 N 0 1 N N N -11.241 25.929 -24.129 1.348 -5.171 0.073 N3 MMW 25 MMW N4 N5 N 0 1 N N N -15.344 27.168 -24.282 -0.888 -1.608 -0.197 N4 MMW 26 MMW N5 N6 N 0 1 Y N N -15.828 25.306 -22.966 1.116 -0.380 -0.103 N5 MMW 27 MMW H1 H1 H 0 1 N N N -18.315 21.281 -20.470 5.057 4.095 0.885 H1 MMW 28 MMW H2 H2 H 0 1 N N N -17.915 20.274 -21.902 4.884 2.731 2.016 H2 MMW 29 MMW H3 H3 H 0 1 N N N -19.242 22.355 -22.415 2.703 3.836 1.681 H3 MMW 30 MMW H4 H4 H 0 1 N N N -17.685 22.225 -23.301 2.840 3.603 -0.079 H4 MMW 31 MMW H5 H5 H 0 1 N N N -17.894 24.489 -22.508 2.748 1.385 2.017 H5 MMW 32 MMW H6 H6 H 0 1 N N N -18.305 23.930 -20.851 1.417 1.846 0.929 H6 MMW 33 MMW H7 H7 H 0 1 N N N -14.826 22.709 -20.264 4.879 0.102 -0.642 H7 MMW 34 MMW H8 H8 H 0 1 N N N -16.453 22.798 -19.509 4.744 0.379 1.111 H8 MMW 35 MMW H9 H9 H 0 1 N N N -14.923 20.254 -19.864 5.207 2.070 -2.098 H9 MMW 36 MMW H10 H10 H 0 1 N N N -16.439 20.281 -19.259 3.869 2.843 -1.483 H10 MMW 37 MMW H12 H12 H 0 1 N N N -15.663 21.148 -21.941 6.244 2.052 0.073 H12 MMW 38 MMW H13 H13 H 0 1 N N N -17.771 25.923 -24.179 -0.084 0.409 -1.706 H13 MMW 39 MMW H14 H14 H 0 1 N N N -19.909 26.962 -24.832 -1.372 2.448 -2.197 H14 MMW 40 MMW H15 H15 H 0 1 N N N -19.947 29.254 -25.721 -3.624 2.741 -1.248 H15 MMW 41 MMW H16 H16 H 0 1 N N N -15.693 29.458 -25.400 -3.318 -1.047 0.684 H16 MMW 42 MMW H17 H17 H 0 1 N N N -12.170 24.907 -22.050 3.256 -3.490 0.264 H17 MMW 43 MMW H18 H18 H 0 1 N N N -10.477 26.317 -24.644 0.920 -6.041 0.085 H18 MMW 44 MMW H19 H19 H 0 1 N N N -11.118 25.080 -23.616 2.316 -5.106 0.065 H19 MMW 45 MMW H20 H20 H 0 1 N N N -14.591 27.755 -24.578 -1.348 -2.454 -0.080 H20 MMW 46 # # 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 MMW F1 C16 SING N N 1 MMW F C16 SING N N 2 MMW C16 C14 SING N N 3 MMW C16 F2 SING N N 4 MMW C14 C13 DOUB Y N 5 MMW C14 C15 SING Y N 6 MMW C13 C12 SING Y N 7 MMW C15 C10 DOUB Y N 8 MMW C12 C11 DOUB Y N 9 MMW O C8 DOUB N N 10 MMW C10 C11 SING Y N 11 MMW C10 N4 SING N N 12 MMW N4 C9 SING N N 13 MMW N3 C8 SING N N 14 MMW C8 C7 SING N N 15 MMW C9 C7 DOUB Y N 16 MMW C9 N5 SING Y N 17 MMW C7 C6 SING Y N 18 MMW N5 C5 DOUB Y N 19 MMW C2 C3 SING N N 20 MMW C2 C1 SING N N 21 MMW C6 N2 DOUB Y N 22 MMW C5 N2 SING Y N 23 MMW C5 N1 SING N N 24 MMW C3 N1 SING N N 25 MMW N1 C4 SING N N 26 MMW C1 C SING N N 27 MMW C C4 SING N N 28 MMW C N SING N N 29 MMW C1 H1 SING N N 30 MMW C1 H2 SING N N 31 MMW C2 H3 SING N N 32 MMW C2 H4 SING N N 33 MMW C3 H5 SING N N 34 MMW C3 H6 SING N N 35 MMW C4 H7 SING N N 36 MMW C4 H8 SING N N 37 MMW N H9 SING N N 38 MMW N H10 SING N N 39 MMW C H12 SING N N 40 MMW C11 H13 SING N N 41 MMW C12 H14 SING N N 42 MMW C13 H15 SING N N 43 MMW C15 H16 SING N N 44 MMW C6 H17 SING N N 45 MMW N3 H18 SING N N 46 MMW N3 H19 SING N N 47 MMW N4 H20 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 MMW InChI InChI 1.03 "InChI=1S/C17H19F3N6O/c18-17(19,20)10-3-1-5-12(7-10)24-15-13(14(22)27)8-23-16(25-15)26-6-2-4-11(21)9-26/h1,3,5,7-8,11H,2,4,6,9,21H2,(H2,22,27)(H,23,24,25)/t11-/m0/s1" MMW InChIKey InChI 1.03 ASMLDRAEBPYENO-NSHDSACASA-N MMW SMILES_CANONICAL CACTVS 3.385 "N[C@H]1CCCN(C1)c2ncc(C(N)=O)c(Nc3cccc(c3)C(F)(F)F)n2" MMW SMILES CACTVS 3.385 "N[CH]1CCCN(C1)c2ncc(C(N)=O)c(Nc3cccc(c3)C(F)(F)F)n2" MMW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Nc2c(cnc(n2)N3CCC[C@@H](C3)N)C(=O)N)C(F)(F)F" MMW SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id MMW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-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 MMW "Create component" 2019-10-18 PDBE MMW "Initial release" 2020-01-15 RCSB ##