data_6RU
# 
_chem_comp.id                                    6RU 
_chem_comp.name                                  "~{N}2,~{N}2,~{N}4,~{N}4-tetramethyl-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine-2,4-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-06-08 
_chem_comp.pdbx_modified_date                    2016-09-23 
_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                        308.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6RU 
_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        5KDF 
_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 
6RU C1  C1  C 0 1 N N N 34.629 15.993 25.061 -5.072 0.457  -0.085 C1  6RU 1  
6RU C2  C2  C 0 1 Y N N 32.308 15.346 25.806 -2.710 -0.241 -0.000 C2  6RU 2  
6RU C3  C3  C 0 1 Y N N 30.576 14.920 24.198 -0.490 -0.853 0.075  C3  6RU 3  
6RU C4  C4  C 0 1 Y N N 30.058 14.847 22.784 0.547  -1.901 0.069  C4  6RU 4  
6RU C5  C5  C 0 1 Y N N 28.911 14.185 22.346 0.330  -3.247 0.147  C5  6RU 5  
6RU C6  C6  C 0 1 Y N N 28.798 14.366 20.971 1.583  -3.875 0.109  C6  6RU 6  
6RU C7  C7  C 0 1 Y N N 29.871 15.136 20.557 2.526  -2.909 0.009  C7  6RU 7  
6RU C8  C8  C 0 1 Y N N 31.692 16.106 21.712 2.541  -0.454 -0.120 C8  6RU 8  
6RU C9  C9  C 0 1 Y N N 32.943 15.574 21.360 2.246  0.396  -1.177 C9  6RU 9  
6RU C10 C10 C 0 1 Y N N 34.112 16.331 21.447 2.879  1.619  -1.275 C10 6RU 10 
6RU C11 C11 C 0 1 Y N N 34.067 17.651 21.907 3.806  1.998  -0.322 C11 6RU 11 
6RU C12 C12 C 0 1 Y N N 32.846 18.205 22.280 4.103  1.153  0.732  C12 6RU 12 
6RU C16 C13 C 0 1 N N N 29.723 13.885 28.818 -1.732 3.749  0.120  C16 6RU 13 
6RU N4  N1  N 0 1 N N N 29.254 14.278 27.493 -0.714 2.704  0.244  N4  6RU 14 
6RU C15 C14 C 0 1 N N N 27.822 14.265 27.194 0.689  3.069  0.456  C15 6RU 15 
6RU C14 C15 C 0 1 Y N N 30.160 14.641 26.490 -1.075 1.374  0.161  C14 6RU 16 
6RU N5  N2  N 0 1 Y N N 31.432 15.016 26.792 -2.359 1.039  0.080  N5  6RU 17 
6RU N   N3  N 0 1 N N N 33.640 15.747 26.112 -4.044 -0.587 -0.084 N   6RU 18 
6RU C   C16 C 0 1 N N N 34.101 15.952 27.487 -4.431 -1.997 -0.173 C   6RU 19 
6RU N3  N4  N 0 1 Y N N 29.740 14.594 25.201 -0.140 0.431  0.161  N3  6RU 20 
6RU N1  N5  N 0 1 Y N N 31.855 15.291 24.516 -1.778 -1.187 -0.005 N1  6RU 21 
6RU N2  N6  N 0 1 Y N N 30.565 15.383 21.667 1.904  -1.699 -0.022 N2  6RU 22 
6RU C13 C17 C 0 1 Y N N 31.686 17.433 22.185 3.473  -0.072 0.836  C13 6RU 23 
6RU H1  H1  H 0 1 N N N 35.584 16.290 25.518 -5.276 0.766  -1.110 H1  6RU 24 
6RU H2  H2  H 0 1 N N N 34.774 15.075 24.472 -5.985 0.067  0.365  H2  6RU 25 
6RU H3  H3  H 0 1 N N N 34.271 16.798 24.403 -4.721 1.314  0.490  H3  6RU 26 
6RU H4  H4  H 0 1 N N N 28.227 13.627 22.968 -0.629 -3.737 0.225  H4  6RU 27 
6RU H5  H5  H 0 1 N N N 28.013 13.976 20.340 1.764  -4.938 0.151  H5  6RU 28 
6RU H6  H6  H 0 1 N N N 30.096 15.465 19.553 3.592  -3.072 -0.041 H6  6RU 29 
6RU H7  H7  H 0 1 N N N 33.002 14.553 21.013 1.522  0.101  -1.923 H7  6RU 30 
6RU H8  H8  H 0 1 N N N 35.057 15.895 21.158 2.650  2.281  -2.097 H8  6RU 31 
6RU H9  H9  H 0 1 N N N 34.973 18.236 21.972 4.301  2.955  -0.400 H9  6RU 32 
6RU H10 H10 H 0 1 N N N 32.796 19.222 22.639 4.828  1.451  1.475  H10 6RU 33 
6RU H11 H11 H 0 1 N N N 28.860 13.640 29.455 -1.837 4.032  -0.928 H11 6RU 34 
6RU H12 H12 H 0 1 N N N 30.376 13.004 28.729 -2.685 3.374  0.492  H12 6RU 35 
6RU H13 H13 H 0 1 N N N 30.287 14.715 29.268 -1.432 4.620  0.703  H13 6RU 36 
6RU H14 H14 H 0 1 N N N 27.263 13.958 28.090 0.776  4.154  0.522  H14 6RU 37 
6RU H15 H15 H 0 1 N N N 27.502 15.272 26.889 1.046  2.619  1.383  H15 6RU 38 
6RU H16 H16 H 0 1 N N N 27.624 13.555 26.378 1.289  2.707  -0.379 H16 6RU 39 
6RU H17 H17 H 0 1 N N N 33.279 15.739 28.186 -5.517 -2.072 -0.231 H17 6RU 40 
6RU H18 H18 H 0 1 N N N 34.944 15.276 27.696 -3.987 -2.440 -1.065 H18 6RU 41 
6RU H19 H19 H 0 1 N N N 34.428 16.995 27.612 -4.077 -2.527 0.711  H19 6RU 42 
6RU H20 H20 H 0 1 N N N 30.746 17.871 22.486 3.704  -0.731 1.659  H20 6RU 43 
# 
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 
6RU C7  C6  DOUB Y N 1  
6RU C7  N2  SING Y N 2  
6RU C6  C5  SING Y N 3  
6RU C9  C10 DOUB Y N 4  
6RU C9  C8  SING Y N 5  
6RU C10 C11 SING Y N 6  
6RU N2  C8  SING N N 7  
6RU N2  C4  SING Y N 8  
6RU C8  C13 DOUB Y N 9  
6RU C11 C12 DOUB Y N 10 
6RU C13 C12 SING Y N 11 
6RU C5  C4  DOUB Y N 12 
6RU C4  C3  SING N N 13 
6RU C3  N1  DOUB Y N 14 
6RU C3  N3  SING Y N 15 
6RU N1  C2  SING Y N 16 
6RU C1  N   SING N N 17 
6RU N3  C14 DOUB Y N 18 
6RU C2  N   SING N N 19 
6RU C2  N5  DOUB Y N 20 
6RU N   C   SING N N 21 
6RU C14 N5  SING Y N 22 
6RU C14 N4  SING N N 23 
6RU C15 N4  SING N N 24 
6RU N4  C16 SING N N 25 
6RU C1  H1  SING N N 26 
6RU C1  H2  SING N N 27 
6RU C1  H3  SING N N 28 
6RU C5  H4  SING N N 29 
6RU C6  H5  SING N N 30 
6RU C7  H6  SING N N 31 
6RU C9  H7  SING N N 32 
6RU C10 H8  SING N N 33 
6RU C11 H9  SING N N 34 
6RU C12 H10 SING N N 35 
6RU C16 H11 SING N N 36 
6RU C16 H12 SING N N 37 
6RU C16 H13 SING N N 38 
6RU C15 H14 SING N N 39 
6RU C15 H15 SING N N 40 
6RU C15 H16 SING N N 41 
6RU C   H17 SING N N 42 
6RU C   H18 SING N N 43 
6RU C   H19 SING N N 44 
6RU C13 H20 SING N N 45 
# 
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 
6RU InChI            InChI                1.03  "InChI=1S/C17H20N6/c1-21(2)16-18-15(19-17(20-16)22(3)4)14-11-8-12-23(14)13-9-6-5-7-10-13/h5-12H,1-4H3" 
6RU InChIKey         InChI                1.03  YGYIXUFMSVWSAM-UHFFFAOYSA-N                                                                            
6RU SMILES_CANONICAL CACTVS               3.385 "CN(C)c1nc(nc(n1)c2cccn2c3ccccc3)N(C)C"                                                                
6RU SMILES           CACTVS               3.385 "CN(C)c1nc(nc(n1)c2cccn2c3ccccc3)N(C)C"                                                                
6RU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN(C)c1nc(nc(n1)N(C)C)c2cccn2c3ccccc3"                                                                
6RU SMILES           "OpenEye OEToolkits" 2.0.5 "CN(C)c1nc(nc(n1)N(C)C)c2cccn2c3ccccc3"                                                                
# 
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 
6RU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}2,~{N}2,~{N}4,~{N}4-tetramethyl-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine-2,4-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6RU "Create component" 2016-06-08 RCSB 
6RU "Initial release"  2016-09-28 RCSB 
# 
