data_G6J
# 
_chem_comp.id                                    G6J 
_chem_comp.name                                  "(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 F2 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-05-10 
_chem_comp.pdbx_modified_date                    2018-05-18 
_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                        391.415 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G6J 
_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        6DD4 
_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 
G6J C4  C1  C 0 1 Y N N -25.892 6.620  49.074 -4.352 -1.103 0.623  C4  G6J 1  
G6J C14 C2  C 0 1 N N N -33.715 0.320  47.522 3.370  -2.437 -1.845 C14 G6J 2  
G6J C5  C3  C 0 1 Y N N -26.945 5.882  48.590 -3.143 -0.446 0.763  C5  G6J 3  
G6J C6  C4  C 0 1 Y N N -27.059 5.695  47.207 -2.992 0.844  0.272  C6  G6J 4  
G6J C11 C5  C 0 1 N N N -31.746 1.086  49.871 3.990  -0.769 0.872  C11 G6J 5  
G6J C7  C6  C 0 1 Y N N -28.950 4.023  47.058 -0.582 0.791  0.379  C7  G6J 6  
G6J C8  C7  C 0 1 Y N N -30.499 2.407  46.604 0.489  -1.225 0.061  C8  G6J 7  
G6J C9  C8  C 0 1 Y N N -30.637 2.124  47.985 1.699  -0.604 0.308  C9  G6J 8  
G6J C10 C9  C 0 1 Y N N -29.865 2.908  48.858 1.711  0.765  0.595  C10 G6J 9  
G6J C12 C10 C 0 1 N N R -30.616 1.521  50.776 3.861  0.567  1.557  C12 G6J 10 
G6J C13 C11 C 0 1 N N N -32.205 0.143  47.631 2.989  -2.627 -0.376 C13 G6J 11 
G6J N1  N1  N 0 1 N N N -28.108 4.977  46.585 -1.768 1.508  0.414  N1  G6J 12 
G6J N2  N2  N 0 1 Y N N -29.661 3.336  46.152 -0.622 -0.503 0.103  N2  G6J 13 
G6J C3  C12 C 0 1 Y N N -24.944 7.173  48.231 -5.413 -0.475 -0.015 C3  G6J 14 
G6J N3  N3  N 0 1 Y N N -29.030 3.844  48.383 0.558  1.423  0.622  N3  G6J 15 
G6J C1  C13 C 0 1 Y N N -26.115 6.246  46.342 -4.055 1.474  -0.361 C1  G6J 16 
G6J C2  C14 C 0 1 Y N N -25.082 6.971  46.868 -5.262 0.815  -0.507 C2  G6J 17 
G6J F1  F1  F 0 1 N N N -25.742 6.798  50.411 -4.499 -2.358 1.100  F1  G6J 18 
G6J O1  O1  O 0 1 N N N -23.926 7.889  48.733 -6.602 -1.123 -0.158 O1  G6J 19 
G6J F2  F2  F 0 1 N N N -24.170 7.505  46.038 -6.297 1.428  -1.123 F2  G6J 20 
G6J N4  N4  N 0 1 N N N -31.520 1.144  48.519 2.906  -1.319 0.280  N4  G6J 21 
G6J N5  N5  N 0 1 N N N -29.916 2.702  50.244 2.907  1.416  0.837  N5  G6J 22 
G6J C15 C15 C 0 1 N N N -34.149 1.715  47.156 3.457  -3.803 -2.530 C15 G6J 23 
G6J C16 C16 C 0 1 N N N -29.236 3.595  51.205 3.489  1.928  -0.411 C16 G6J 24 
G6J C17 C17 C 0 1 N N N -29.980 4.891  51.488 2.576  3.008  -0.994 C17 G6J 25 
G6J C18 C18 C 0 1 N N N -31.313 4.630  52.123 3.183  3.541  -2.294 C18 G6J 26 
G6J O2  O2  O 0 1 N N N -32.807 0.708  50.347 5.058  -1.344 0.848  O2  G6J 27 
G6J C19 C19 C 0 1 N N N -29.616 0.402  51.006 5.227  1.254  1.589  C19 G6J 28 
G6J H1  H1  H 0 1 N N N -34.163 0.063  48.493 2.613  -1.830 -2.342 H1  G6J 29 
G6J H2  H2  H 0 1 N N N -34.088 -0.371 46.752 4.337  -1.937 -1.908 H2  G6J 30 
G6J H3  H3  H 0 1 N N N -27.672 5.454  49.264 -2.317 -0.937 1.256  H3  G6J 31 
G6J H4  H4  H 0 1 N N N -31.094 1.850  45.895 0.449  -2.281 -0.164 H4  G6J 32 
G6J H5  H5  H 0 1 N N N -31.050 1.787  51.751 3.508  0.416  2.578  H5  G6J 33 
G6J H6  H6  H 0 1 N N N -32.005 -0.863 48.030 2.023  -3.127 -0.312 H6  G6J 34 
G6J H7  H7  H 0 1 N N N -31.776 0.229  46.622 3.746  -3.234 0.121  H7  G6J 35 
G6J H8  H8  H 0 1 N N N -28.255 5.215  45.625 -1.750 2.470  0.537  H8  G6J 36 
G6J H9  H9  H 0 1 N N N -26.198 6.103  45.275 -3.938 2.477  -0.744 H9  G6J 37 
G6J H10 H10 H 0 1 N N N -23.996 7.919  49.680 -7.216 -0.983 0.575  H10 G6J 38 
G6J H11 H11 H 0 1 N N N -35.247 1.755  47.099 3.729  -3.668 -3.576 H11 G6J 39 
G6J H12 H12 H 0 1 N N N -33.796 2.421  47.922 4.214  -4.411 -2.033 H12 G6J 40 
G6J H13 H13 H 0 1 N N N -33.721 1.988  46.180 2.491  -4.303 -2.466 H13 G6J 41 
G6J H14 H14 H 0 1 N N N -29.116 3.052  52.154 4.471  2.354  -0.205 H14 G6J 42 
G6J H15 H15 H 0 1 N N N -28.245 3.848  50.799 3.590  1.112  -1.127 H15 G6J 43 
G6J H16 H16 H 0 1 N N N -29.375 5.510  52.167 1.594  2.581  -1.200 H16 G6J 44 
G6J H17 H17 H 0 1 N N N -30.134 5.429  50.541 2.475  3.824  -0.279 H17 G6J 45 
G6J H18 H18 H 0 1 N N N -31.823 5.586  52.313 2.532  4.311  -2.709 H18 G6J 46 
G6J H19 H19 H 0 1 N N N -31.927 4.016  51.448 4.164  3.967  -2.088 H19 G6J 47 
G6J H20 H20 H 0 1 N N N -31.168 4.096  53.074 3.283  2.725  -3.009 H20 G6J 48 
G6J H21 H21 H 0 1 N N N -28.812 0.758  51.667 5.640  1.289  0.581  H21 G6J 49 
G6J H22 H22 H 0 1 N N N -30.125 -0.453 51.475 5.114  2.269  1.972  H22 G6J 50 
G6J H23 H23 H 0 1 N N N -29.187 0.090  50.042 5.900  0.694  2.238  H23 G6J 51 
# 
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 
G6J F2  C2  SING N N 1  
G6J N2  C8  DOUB Y N 2  
G6J N2  C7  SING Y N 3  
G6J C1  C2  DOUB Y N 4  
G6J C1  C6  SING Y N 5  
G6J N1  C7  SING N N 6  
G6J N1  C6  SING N N 7  
G6J C8  C9  SING Y N 8  
G6J C2  C3  SING Y N 9  
G6J C7  N3  DOUB Y N 10 
G6J C15 C14 SING N N 11 
G6J C6  C5  DOUB Y N 12 
G6J C14 C13 SING N N 13 
G6J C13 N4  SING N N 14 
G6J C9  N4  SING N N 15 
G6J C9  C10 DOUB Y N 16 
G6J C3  O1  SING N N 17 
G6J C3  C4  DOUB Y N 18 
G6J N3  C10 SING Y N 19 
G6J N4  C11 SING N N 20 
G6J C5  C4  SING Y N 21 
G6J C10 N5  SING N N 22 
G6J C4  F1  SING N N 23 
G6J C11 O2  DOUB N N 24 
G6J C11 C12 SING N N 25 
G6J N5  C12 SING N N 26 
G6J N5  C16 SING N N 27 
G6J C12 C19 SING N N 28 
G6J C16 C17 SING N N 29 
G6J C17 C18 SING N N 30 
G6J C14 H1  SING N N 31 
G6J C14 H2  SING N N 32 
G6J C5  H3  SING N N 33 
G6J C8  H4  SING N N 34 
G6J C12 H5  SING N N 35 
G6J C13 H6  SING N N 36 
G6J C13 H7  SING N N 37 
G6J N1  H8  SING N N 38 
G6J C1  H9  SING N N 39 
G6J O1  H10 SING N N 40 
G6J C15 H11 SING N N 41 
G6J C15 H12 SING N N 42 
G6J C15 H13 SING N N 43 
G6J C16 H14 SING N N 44 
G6J C16 H15 SING N N 45 
G6J C17 H16 SING N N 46 
G6J C17 H17 SING N N 47 
G6J C18 H18 SING N N 48 
G6J C18 H19 SING N N 49 
G6J C18 H20 SING N N 50 
G6J C19 H21 SING N N 51 
G6J C19 H22 SING N N 52 
G6J C19 H23 SING N N 53 
# 
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 
G6J SMILES           ACDLabs              12.01 "c3(F)cc(Nc1nc2c(cn1)N(C(=O)C(C)N2CCC)CCC)cc(c3O)F"                                                                                                        
G6J InChI            InChI                1.03  "InChI=1S/C19H23F2N5O2/c1-4-6-25-11(3)18(28)26(7-5-2)15-10-22-19(24-17(15)25)23-12-8-13(20)16(27)14(21)9-12/h8-11,27H,4-7H2,1-3H3,(H,22,23,24)/t11-/m1/s1" 
G6J InChIKey         InChI                1.03  OQSCAKQGDHBTSX-LLVKDONJSA-N                                                                                                                                
G6J SMILES_CANONICAL CACTVS               3.385 "CCCN1[C@H](C)C(=O)N(CCC)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12"                                                                                                    
G6J SMILES           CACTVS               3.385 "CCCN1[CH](C)C(=O)N(CCC)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12"                                                                                                     
G6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN1c2cnc(nc2N([C@@H](C1=O)C)CCC)Nc3cc(c(c(c3)F)O)F"                                                                                                     
G6J SMILES           "OpenEye OEToolkits" 2.0.6 "CCCN1c2cnc(nc2N(C(C1=O)C)CCC)Nc3cc(c(c(c3)F)O)F"                                                                                                          
# 
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 
G6J "SYSTEMATIC NAME" ACDLabs              12.01 "(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one"   
G6J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-7-methyl-5,8-dipropyl-7~{H}-pteridin-6-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 
G6J "Create component" 2018-05-10 RCSB 
G6J "Initial release"  2018-05-23 RCSB 
# 
