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 
# 
