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 #