data_70P
# 
_chem_comp.id                                    70P 
_chem_comp.name                                  "(4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-08-08 
_chem_comp.pdbx_modified_date                    2017-02-03 
_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                        326.393 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     70P 
_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        5SVF 
_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 
70P C1  C1  C 0 1 Y N N 28.660 26.463 29.825 -5.451 1.956  -0.305 C1  70P 1  
70P C2  C2  C 0 1 Y N N 29.136 25.173 30.122 -6.359 1.349  -1.153 C2  70P 2  
70P C3  C3  C 0 1 Y N N 29.129 24.177 29.134 -6.218 0.013  -1.476 C3  70P 3  
70P O1  O1  O 0 1 N N N 22.084 23.055 29.034 4.021  2.178  0.604  O1  70P 4  
70P O2  O2  O 0 1 N N N 21.971 25.100 30.032 1.795  2.296  0.870  O2  70P 5  
70P C11 C4  C 0 1 Y N N 23.664 28.219 27.534 0.592  -2.625 0.398  C11 70P 6  
70P C12 C5  C 0 1 N N S 24.027 23.335 27.783 4.150  -0.148 0.208  C12 70P 7  
70P C13 C6  C 0 1 N N N 22.924 22.320 28.155 4.997  1.134  0.324  C13 70P 8  
70P C14 C7  C 0 1 N N N 22.458 24.337 29.210 2.796  1.643  0.652  C14 70P 9  
70P C15 C8  C 0 1 N N N 25.414 23.026 28.410 4.284  -0.757 -1.189 C15 70P 10 
70P C16 C9  C 0 1 N N N 25.367 22.899 29.950 3.857  0.273  -2.237 C16 70P 11 
70P C17 C10 C 0 1 N N N 26.052 21.780 27.789 5.740  -1.159 -1.433 C17 70P 12 
70P C18 C11 C 0 1 N N N 28.867 26.237 25.156 -3.454 -1.328 1.902  C18 70P 13 
70P C4  C12 C 0 1 Y N N 28.655 24.476 27.839 -5.168 -0.718 -0.951 C4  70P 14 
70P C5  C13 C 0 1 Y N N 28.200 25.776 27.534 -4.260 -0.111 -0.103 C5  70P 15 
70P C6  C14 C 0 1 Y N N 28.198 26.778 28.532 -4.398 1.227  0.215  C6  70P 16 
70P C7  C15 C 0 1 N N S 27.698 26.063 26.132 -3.116 -0.908 0.470  C7  70P 17 
70P N1  N1  N 0 1 N N N 26.701 27.121 26.141 -1.903 -0.086 0.476  N1  70P 18 
70P N2  N2  N 0 1 Y N N 24.849 28.271 26.900 -0.582 -2.011 0.423  N2  70P 19 
70P C8  C16 C 0 1 Y N N 25.487 27.120 26.775 -0.658 -0.689 0.451  C8  70P 20 
70P N3  N3  N 0 1 Y N N 25.086 25.951 27.229 0.428  0.070  0.456  N3  70P 21 
70P C9  C17 C 0 1 Y N N 23.913 25.852 27.856 1.637  -0.479 0.433  C9  70P 22 
70P C10 C18 C 0 1 Y N N 23.131 27.019 28.041 1.750  -1.870 0.402  C10 70P 23 
70P N4  N4  N 0 1 N N N 23.468 24.584 28.295 2.774  0.320  0.438  N4  70P 24 
70P H1  H1  H 0 1 N N N 28.649 27.219 30.596 -5.562 3.000  -0.052 H1  70P 25 
70P H2  H2  H 0 1 N N N 29.507 24.949 31.111 -7.180 1.920  -1.563 H2  70P 26 
70P H3  H3  H 0 1 N N N 29.486 23.184 29.364 -6.927 -0.461 -2.138 H3  70P 27 
70P H4  H4  H 0 1 N N N 23.101 29.132 27.659 0.644  -3.704 0.379  H4  70P 28 
70P H5  H5  H 0 1 N N N 24.127 23.379 26.688 4.441  -0.870 0.971  H5  70P 29 
70P H6  H6  H 0 1 N N N 22.371 21.995 27.262 5.515  1.336  -0.615 H6  70P 30 
70P H7  H7  H 0 1 N N N 23.351 21.442 28.661 5.711  1.048  1.143  H7  70P 31 
70P H8  H8  H 0 1 N N N 26.069 23.878 28.176 3.646  -1.637 -1.265 H8  70P 32 
70P H9  H9  H 0 1 N N N 26.375 22.681 30.331 4.495  1.154  -2.162 H9  70P 33 
70P H10 H10 H 0 1 N N N 25.007 23.843 30.385 3.953  -0.161 -3.233 H10 70P 34 
70P H11 H11 H 0 1 N N N 24.685 22.083 30.230 2.820  0.560  -2.064 H11 70P 35 
70P H12 H12 H 0 1 N N N 27.030 21.595 28.258 6.019  -1.950 -0.737 H12 70P 36 
70P H13 H13 H 0 1 N N N 25.397 20.912 27.954 5.851  -1.519 -2.456 H13 70P 37 
70P H14 H14 H 0 1 N N N 26.188 21.937 26.709 6.386  -0.295 -1.279 H14 70P 38 
70P H15 H15 H 0 1 N N N 29.549 25.378 25.243 -3.620 -0.440 2.512  H15 70P 39 
70P H16 H16 H 0 1 N N N 28.480 26.296 24.128 -4.356 -1.940 1.898  H16 70P 40 
70P H17 H17 H 0 1 N N N 29.411 27.162 25.397 -2.626 -1.904 2.316  H17 70P 41 
70P H18 H18 H 0 1 N N N 28.641 23.708 27.080 -5.057 -1.762 -1.203 H18 70P 42 
70P H19 H19 H 0 1 N N N 27.846 27.774 28.305 -3.689 1.700  0.878  H19 70P 43 
70P H20 H20 H 0 1 N N N 27.178 25.149 25.809 -2.950 -1.796 -0.140 H20 70P 44 
70P H21 H21 H 0 1 N N N 27.179 27.919 26.508 -1.973 0.882  0.497  H21 70P 45 
70P H22 H22 H 0 1 N N N 22.176 26.989 28.545 2.719  -2.345 0.387  H22 70P 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 
70P C18 C7  SING N N 1  
70P C7  N1  SING N N 2  
70P C7  C5  SING N N 3  
70P N1  C8  SING N N 4  
70P C8  N2  DOUB Y N 5  
70P C8  N3  SING Y N 6  
70P N2  C11 SING Y N 7  
70P N3  C9  DOUB Y N 8  
70P C11 C10 DOUB Y N 9  
70P C5  C4  DOUB Y N 10 
70P C5  C6  SING Y N 11 
70P C12 C13 SING N N 12 
70P C12 N4  SING N N 13 
70P C12 C15 SING N N 14 
70P C17 C15 SING N N 15 
70P C4  C3  SING Y N 16 
70P C9  C10 SING Y N 17 
70P C9  N4  SING N N 18 
70P C13 O1  SING N N 19 
70P N4  C14 SING N N 20 
70P C15 C16 SING N N 21 
70P C6  C1  DOUB Y N 22 
70P O1  C14 SING N N 23 
70P C3  C2  DOUB Y N 24 
70P C14 O2  DOUB N N 25 
70P C1  C2  SING Y N 26 
70P C1  H1  SING N N 27 
70P C2  H2  SING N N 28 
70P C3  H3  SING N N 29 
70P C11 H4  SING N N 30 
70P C12 H5  SING N N 31 
70P C13 H6  SING N N 32 
70P C13 H7  SING N N 33 
70P C15 H8  SING N N 34 
70P C16 H9  SING N N 35 
70P C16 H10 SING N N 36 
70P C16 H11 SING N N 37 
70P C17 H12 SING N N 38 
70P C17 H13 SING N N 39 
70P C17 H14 SING N N 40 
70P C18 H15 SING N N 41 
70P C18 H16 SING N N 42 
70P C18 H17 SING N N 43 
70P C4  H18 SING N N 44 
70P C6  H19 SING N N 45 
70P C7  H20 SING N N 46 
70P N1  H21 SING N N 47 
70P C10 H22 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 
70P SMILES           ACDLabs              12.01 "c1cccc(c1)C(C)Nc2nccc(n2)N3C(COC3=O)C(C)C"                                                                                                           
70P InChI            InChI                1.03  "InChI=1S/C18H22N4O2/c1-12(2)15-11-24-18(23)22(15)16-9-10-19-17(21-16)20-13(3)14-7-5-4-6-8-14/h4-10,12-13,15H,11H2,1-3H3,(H,19,20,21)/t13-,15+/m0/s1" 
70P InChIKey         InChI                1.03  CUTPLPKYQGWUBC-DZGCQCFKSA-N                                                                                                                           
70P SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H]1COC(=O)N1c2ccnc(N[C@@H](C)c3ccccc3)n2"                                                                                                    
70P SMILES           CACTVS               3.385 "CC(C)[CH]1COC(=O)N1c2ccnc(N[CH](C)c3ccccc3)n2"                                                                                                       
70P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@@H](c1ccccc1)Nc2nccc(n2)N3[C@H](COC3=O)C(C)C"                                                                                                    
70P SMILES           "OpenEye OEToolkits" 2.0.5 "CC(C)C1COC(=O)N1c2ccnc(n2)NC(C)c3ccccc3"                                                                                                             
# 
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 
70P "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one"     
70P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(4~{S})-3-[2-[[(1~{S})-1-phenylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-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 
70P "Create component" 2016-08-08 RCSB 
70P "Initial release"  2017-02-08 RCSB 
# 
