data_2GY # _chem_comp.id 2GY _chem_comp.name "(4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H29 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-17 _chem_comp.pdbx_modified_date 2013-12-06 _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 443.541 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2GY _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 4N4V _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 2GY C5 C5 C 0 1 Y N N -7.194 46.245 28.449 -5.388 -1.972 -0.611 C5 2GY 1 2GY C7 C7 C 0 1 Y N N -7.603 46.740 29.756 -5.633 -3.141 0.086 C7 2GY 2 2GY C8 C8 C 0 1 Y N N -6.711 46.523 30.900 -5.237 -3.254 1.405 C8 2GY 3 2GY C9 C9 C 0 1 Y N N -5.426 45.830 30.798 -4.596 -2.200 2.028 C9 2GY 4 2GY C10 C10 C 0 1 Y N N -5.007 45.330 29.489 -4.350 -1.032 1.331 C10 2GY 5 2GY C12 C12 C 0 1 Y N N -5.900 45.542 28.317 -4.741 -0.920 0.010 C12 2GY 6 2GY C13 C13 C 0 1 N N S -5.588 45.056 26.948 -4.473 0.354 -0.750 C13 2GY 7 2GY C14 C14 C 0 1 N N N -4.334 45.684 26.264 -5.489 1.443 -0.355 C14 2GY 8 2GY C15 C15 C 0 1 N N N -3.749 46.981 26.747 -6.470 0.908 0.691 C15 2GY 9 2GY C16 C16 C 0 1 N N N -4.058 45.670 24.778 -6.241 1.948 -1.589 C16 2GY 10 2GY O1 O1 O 0 1 N N N -3.346 44.600 26.727 -4.667 2.504 0.212 O1 2GY 11 2GY C11 C11 C 0 1 N N N -4.076 43.354 26.878 -3.381 2.139 0.175 C11 2GY 12 2GY O2 O2 O 0 1 N N N -3.648 42.258 26.907 -2.480 2.842 0.587 O2 2GY 13 2GY N2 N2 N 0 1 N N N -5.321 43.629 26.914 -3.175 0.924 -0.361 N2 2GY 14 2GY C17 C17 C 0 1 N N N -6.108 42.455 26.886 -1.871 0.275 -0.525 C17 2GY 15 2GY C18 C18 C 0 1 N N N -6.427 42.041 28.325 -0.980 1.141 -1.418 C18 2GY 16 2GY C19 C19 C 0 1 N N N -7.585 41.118 28.408 0.381 0.463 -1.590 C19 2GY 17 2GY C20 C20 C 0 1 N N N -8.625 41.264 27.292 1.042 0.293 -0.221 C20 2GY 18 2GY C21 C21 C 0 1 N N N -8.345 41.855 25.910 0.151 -0.572 0.672 C21 2GY 19 2GY C22 C22 C 0 1 N N N -7.201 42.823 25.878 -1.210 0.105 0.844 C22 2GY 20 2GY C1 C1 C 0 1 Y N N -9.411 40.074 27.295 2.383 -0.374 -0.390 C1 2GY 21 2GY C23 C23 C 0 1 Y N N -10.627 40.179 28.058 3.539 0.268 0.021 C23 2GY 22 2GY C24 C24 C 0 1 Y N N -11.493 39.057 28.188 4.760 -0.387 -0.154 C24 2GY 23 2GY C25 C25 C 0 1 Y N N -10.989 37.892 27.494 4.766 -1.663 -0.736 C25 2GY 24 2GY N3 N3 N 0 1 Y N N -9.807 37.854 26.766 3.633 -2.233 -1.113 N3 2GY 25 2GY C26 C26 C 0 1 Y N N -8.970 38.896 26.616 2.468 -1.635 -0.952 C26 2GY 26 2GY N1 N1 N 0 1 Y N N -13.295 40.387 29.585 7.057 0.266 -0.567 N1 2GY 27 2GY C2 C2 C 0 1 Y N N -14.590 40.487 30.133 8.201 0.831 -0.222 C2 2GY 28 2GY C3 C3 C 0 1 Y N N -15.546 39.413 30.061 8.316 1.416 1.031 C3 2GY 29 2GY C4 C4 C 0 1 Y N N -15.060 38.227 29.381 7.219 1.387 1.880 C4 2GY 30 2GY N5 N5 N 0 1 Y N N -13.771 38.138 28.839 6.104 0.806 1.473 N5 2GY 31 2GY C6 C6 C 0 1 Y N N -12.817 39.198 28.899 6.026 0.255 0.268 C6 2GY 32 2GY N4 N4 N 0 1 N N N -11.635 36.702 27.535 5.967 -2.331 -0.919 N4 2GY 33 2GY H1 H1 H 0 1 N N N -7.828 46.390 27.587 -5.697 -1.883 -1.642 H1 2GY 34 2GY H2 H2 H 0 1 N N N -8.543 47.256 29.880 -6.135 -3.964 -0.400 H2 2GY 35 2GY H3 H3 H 0 1 N N N -7.018 46.893 31.867 -5.429 -4.167 1.950 H3 2GY 36 2GY H4 H4 H 0 1 N N N -4.802 45.691 31.669 -4.287 -2.289 3.059 H4 2GY 37 2GY H5 H5 H 0 1 N N N -4.065 44.815 29.374 -3.849 -0.208 1.818 H5 2GY 38 2GY H6 H6 H 0 1 N N N -6.453 45.267 26.303 -4.505 0.171 -1.824 H6 2GY 39 2GY H7 H7 H 0 1 N N N -3.907 47.074 27.832 -7.135 1.711 1.009 H7 2GY 40 2GY H8 H8 H 0 1 N N N -2.671 47.000 26.531 -7.058 0.099 0.257 H8 2GY 41 2GY H9 H9 H 0 1 N N N -4.241 47.819 26.232 -5.916 0.534 1.551 H9 2GY 42 2GY H10 H10 H 0 1 N N N -4.700 46.410 24.278 -5.525 2.304 -2.330 H10 2GY 43 2GY H11 H11 H 0 1 N N N -3.002 45.921 24.599 -6.830 1.135 -2.013 H11 2GY 44 2GY H12 H12 H 0 1 N N N -4.271 44.669 24.375 -6.903 2.765 -1.301 H12 2GY 45 2GY H13 H13 H 0 1 N N N -5.514 41.644 26.439 -2.008 -0.703 -0.987 H13 2GY 46 2GY H14 H14 H 0 1 N N N -5.545 41.540 28.751 -1.451 1.262 -2.394 H14 2GY 47 2GY H15 H15 H 0 1 N N N -6.654 42.945 28.910 -0.843 2.119 -0.957 H15 2GY 48 2GY H16 H16 H 0 1 N N N -8.091 41.295 29.368 0.244 -0.515 -2.052 H16 2GY 49 2GY H17 H17 H 0 1 N N N -7.200 40.088 28.380 1.016 1.079 -2.226 H17 2GY 50 2GY H18 H18 H 0 1 N N N -9.312 42.009 27.721 1.179 1.271 0.241 H18 2GY 51 2GY H19 H19 H 0 1 N N N -9.250 42.379 25.569 0.014 -1.550 0.211 H19 2GY 52 2GY H20 H20 H 0 1 N N N -8.117 41.029 25.221 0.622 -0.693 1.648 H20 2GY 53 2GY H21 H21 H 0 1 N N N -6.766 42.825 24.868 -1.073 1.083 1.305 H21 2GY 54 2GY H22 H22 H 0 1 N N N -7.580 43.828 26.116 -1.845 -0.511 1.480 H22 2GY 55 2GY H23 H23 H 0 1 N N N -10.884 41.114 28.534 3.498 1.251 0.466 H23 2GY 56 2GY H24 H24 H 0 1 N N N -8.057 38.848 26.041 1.566 -2.135 -1.273 H24 2GY 57 2GY H25 H25 H 0 1 N N N -14.876 41.405 30.626 9.036 0.836 -0.906 H25 2GY 58 2GY H26 H26 H 0 1 N N N -16.540 39.484 30.478 9.239 1.884 1.338 H26 2GY 59 2GY H27 H27 H 0 1 N N N -15.720 37.377 29.289 7.276 1.833 2.861 H27 2GY 60 2GY H28 H28 H 0 1 N N N -11.115 36.022 27.019 6.788 -1.960 -0.559 H28 2GY 61 2GY H29 H29 H 0 1 N N N -11.723 36.403 28.485 5.986 -3.168 -1.408 H29 2GY 62 # 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 2GY C16 C14 SING N N 1 2GY C22 C21 SING N N 2 2GY C22 C17 SING N N 3 2GY C21 C20 SING N N 4 2GY C14 O1 SING N N 5 2GY C14 C15 SING N N 6 2GY C14 C13 SING N N 7 2GY C26 N3 DOUB Y N 8 2GY C26 C1 SING Y N 9 2GY O1 C11 SING N N 10 2GY N3 C25 SING Y N 11 2GY C11 O2 DOUB N N 12 2GY C11 N2 SING N N 13 2GY C17 N2 SING N N 14 2GY C17 C18 SING N N 15 2GY N2 C13 SING N N 16 2GY C13 C12 SING N N 17 2GY C20 C1 SING N N 18 2GY C20 C19 SING N N 19 2GY C1 C23 DOUB Y N 20 2GY C25 N4 SING N N 21 2GY C25 C24 DOUB Y N 22 2GY C23 C24 SING Y N 23 2GY C24 C6 SING N N 24 2GY C12 C5 DOUB Y N 25 2GY C12 C10 SING Y N 26 2GY C18 C19 SING N N 27 2GY C5 C7 SING Y N 28 2GY N5 C6 DOUB Y N 29 2GY N5 C4 SING Y N 30 2GY C6 N1 SING Y N 31 2GY C4 C3 DOUB Y N 32 2GY C10 C9 DOUB Y N 33 2GY N1 C2 DOUB Y N 34 2GY C7 C8 DOUB Y N 35 2GY C3 C2 SING Y N 36 2GY C9 C8 SING Y N 37 2GY C5 H1 SING N N 38 2GY C7 H2 SING N N 39 2GY C8 H3 SING N N 40 2GY C9 H4 SING N N 41 2GY C10 H5 SING N N 42 2GY C13 H6 SING N N 43 2GY C15 H7 SING N N 44 2GY C15 H8 SING N N 45 2GY C15 H9 SING N N 46 2GY C16 H10 SING N N 47 2GY C16 H11 SING N N 48 2GY C16 H12 SING N N 49 2GY C17 H13 SING N N 50 2GY C18 H14 SING N N 51 2GY C18 H15 SING N N 52 2GY C19 H16 SING N N 53 2GY C19 H17 SING N N 54 2GY C20 H18 SING N N 55 2GY C21 H19 SING N N 56 2GY C21 H20 SING N N 57 2GY C22 H21 SING N N 58 2GY C22 H22 SING N N 59 2GY C23 H23 SING N N 60 2GY C26 H24 SING N N 61 2GY C2 H25 SING N N 62 2GY C3 H26 SING N N 63 2GY C4 H27 SING N N 64 2GY N4 H28 SING N N 65 2GY N4 H29 SING N N 66 # 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 2GY SMILES ACDLabs 12.01 "O=C2OC(C)(C)C(c1ccccc1)N2C5CCC(c4cc(c3ncccn3)c(nc4)N)CC5" 2GY InChI InChI 1.03 "InChI=1S/C26H29N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-8,13-17,20,22H,9-12H2,1-2H3,(H2,27,30)/t17-,20-,22-/m0/s1" 2GY InChIKey InChI 1.03 QTAONPFQLNZKSD-XJABCFGWSA-N 2GY SMILES_CANONICAL CACTVS 3.385 "CC1(C)OC(=O)N([C@H]2CC[C@@H](CC2)c3cnc(N)c(c3)c4ncccn4)[C@H]1c5ccccc5" 2GY SMILES CACTVS 3.385 "CC1(C)OC(=O)N([CH]2CC[CH](CC2)c3cnc(N)c(c3)c4ncccn4)[CH]1c5ccccc5" 2GY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1([C@@H](N(C(=O)O1)C2CCC(CC2)c3cc(c(nc3)N)c4ncccn4)c5ccccc5)C" 2GY SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(N(C(=O)O1)C2CCC(CC2)c3cc(c(nc3)N)c4ncccn4)c5ccccc5)C" # 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 2GY "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one" 2GY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-3-[4-(6-azanyl-5-pyrimidin-2-yl-pyridin-3-yl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-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 2GY "Create component" 2013-10-17 RCSB 2GY "Initial release" 2013-12-11 RCSB #