data_6RT # _chem_comp.id 6RT _chem_comp.name "2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 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 304.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6RT _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 5KDE _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 6RT C11 C1 C 0 1 Y N N 82.993 -70.539 118.768 2.786 0.358 0.281 C11 6RT 1 6RT C12 C2 C 0 1 N N N 85.308 -71.230 117.526 4.573 -1.167 0.296 C12 6RT 2 6RT C13 C3 C 0 1 N N N 85.624 -71.137 119.057 4.715 -0.244 -0.916 C13 6RT 3 6RT C14 C4 C 0 1 Y N N 80.709 -71.086 118.760 0.895 1.673 0.259 C14 6RT 4 6RT N1 N1 N 0 1 Y N N 82.706 -69.313 119.283 2.033 -0.731 0.174 N1 6RT 5 6RT C16 C5 C 0 1 N N N 78.522 -72.291 117.686 -0.866 2.982 -0.577 C16 6RT 6 6RT C15 C6 C 0 1 N N N 78.870 -73.071 118.996 0.464 3.623 -0.977 C15 6RT 7 6RT N3 N2 N 0 1 Y N N 81.998 -71.429 118.506 2.218 1.559 0.324 N3 6RT 8 6RT N4 N3 N 0 1 N N N 79.643 -71.962 118.516 0.307 2.921 0.304 N4 6RT 9 6RT N5 N4 N 0 1 Y N N 80.435 -69.867 119.274 0.138 0.586 0.152 N5 6RT 10 6RT N2 N5 N 0 1 N N N 84.324 -70.887 118.510 4.160 0.241 0.354 N2 6RT 11 6RT C C7 C 0 1 Y N N 81.417 -68.970 119.537 0.706 -0.619 0.109 C 6RT 12 6RT C1 C8 C 0 1 Y N N 81.079 -67.624 120.106 -0.132 -1.826 -0.011 C1 6RT 13 6RT N N6 N 0 1 Y N N 79.888 -67.019 120.220 -1.507 -1.860 -0.025 N 6RT 14 6RT C4 C9 C 0 1 Y N N 79.925 -65.812 120.778 -1.907 -3.155 -0.150 C4 6RT 15 6RT C3 C10 C 0 1 Y N N 81.260 -65.594 121.063 -0.808 -3.940 -0.215 C3 6RT 16 6RT C2 C11 C 0 1 Y N N 81.976 -66.711 120.650 0.318 -3.109 -0.134 C2 6RT 17 6RT C5 C12 C 0 1 Y N N 78.737 -67.566 119.807 -2.354 -0.748 0.072 C5 6RT 18 6RT C10 C13 C 0 1 Y N N 78.285 -67.429 118.486 -2.248 0.115 1.155 C10 6RT 19 6RT C9 C14 C 0 1 Y N N 77.095 -68.005 118.037 -3.084 1.210 1.248 C9 6RT 20 6RT C8 C15 C 0 1 Y N N 76.315 -68.754 118.913 -4.026 1.449 0.264 C8 6RT 21 6RT C7 C16 C 0 1 Y N N 76.734 -68.914 120.231 -4.134 0.591 -0.815 C7 6RT 22 6RT C6 C17 C 0 1 Y N N 77.926 -68.328 120.663 -3.297 -0.503 -0.917 C6 6RT 23 6RT H1 H1 H 0 1 N N N 85.276 -72.207 117.021 3.788 -1.923 0.266 H1 6RT 24 6RT H2 H2 H 0 1 N N N 85.690 -70.469 116.830 5.482 -1.450 0.826 H2 6RT 25 6RT H3 H3 H 0 1 N N N 85.817 -72.047 119.644 5.719 0.083 -1.186 H3 6RT 26 6RT H4 H4 H 0 1 N N N 86.232 -70.310 119.452 4.027 -0.392 -1.748 H4 6RT 27 6RT H5 H5 H 0 1 N N N 77.644 -71.630 117.647 -1.681 3.647 -0.289 H5 6RT 28 6RT H6 H6 H 0 1 N N N 78.674 -72.757 116.702 -1.161 2.067 -1.091 H6 6RT 29 6RT H7 H7 H 0 1 N N N 78.240 -72.967 119.892 1.049 3.131 -1.755 H7 6RT 30 6RT H8 H8 H 0 1 N N N 79.271 -74.094 118.947 0.528 4.711 -0.956 H8 6RT 31 6RT H9 H9 H 0 1 N N N 79.094 -65.148 120.967 -2.930 -3.498 -0.190 H9 6RT 32 6RT H10 H10 H 0 1 N N N 81.674 -64.710 121.526 -0.799 -5.016 -0.315 H10 6RT 33 6RT H11 H11 H 0 1 N N N 83.044 -66.847 120.736 1.350 -3.425 -0.160 H11 6RT 34 6RT H12 H12 H 0 1 N N N 78.880 -66.856 117.790 -1.513 -0.071 1.924 H12 6RT 35 6RT H13 H13 H 0 1 N N N 76.781 -67.870 117.013 -3.002 1.881 2.091 H13 6RT 36 6RT H14 H14 H 0 1 N N N 75.395 -69.206 118.574 -4.679 2.306 0.340 H14 6RT 37 6RT H15 H15 H 0 1 N N N 76.136 -69.492 120.920 -4.871 0.780 -1.582 H15 6RT 38 6RT H16 H16 H 0 1 N N N 78.234 -68.466 121.689 -3.379 -1.169 -1.763 H16 6RT 39 # 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 6RT C12 N2 SING N N 1 6RT C12 C13 SING N N 2 6RT C16 N4 SING N N 3 6RT C16 C15 SING N N 4 6RT C9 C10 DOUB Y N 5 6RT C9 C8 SING Y N 6 6RT C10 C5 SING Y N 7 6RT N3 C14 DOUB Y N 8 6RT N3 C11 SING Y N 9 6RT N2 C11 SING N N 10 6RT N2 C13 SING N N 11 6RT N4 C14 SING N N 12 6RT N4 C15 SING N N 13 6RT C14 N5 SING Y N 14 6RT C11 N1 DOUB Y N 15 6RT C8 C7 DOUB Y N 16 6RT N5 C DOUB Y N 17 6RT N1 C SING Y N 18 6RT C C1 SING N N 19 6RT C5 N SING N N 20 6RT C5 C6 DOUB Y N 21 6RT C1 N SING Y N 22 6RT C1 C2 DOUB Y N 23 6RT N C4 SING Y N 24 6RT C7 C6 SING Y N 25 6RT C2 C3 SING Y N 26 6RT C4 C3 DOUB Y N 27 6RT C12 H1 SING N N 28 6RT C12 H2 SING N N 29 6RT C13 H3 SING N N 30 6RT C13 H4 SING N N 31 6RT C16 H5 SING N N 32 6RT C16 H6 SING N N 33 6RT C15 H7 SING N N 34 6RT C15 H8 SING N N 35 6RT C4 H9 SING N N 36 6RT C3 H10 SING N N 37 6RT C2 H11 SING N N 38 6RT C10 H12 SING N N 39 6RT C9 H13 SING N N 40 6RT C8 H14 SING N N 41 6RT C7 H15 SING N N 42 6RT C6 H16 SING N N 43 # 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 6RT InChI InChI 1.03 "InChI=1S/C17H16N6/c1-2-5-13(6-3-1)23-8-4-7-14(23)15-18-16(21-9-10-21)20-17(19-15)22-11-12-22/h1-8H,9-12H2" 6RT InChIKey InChI 1.03 DAZONCQAIYYVKR-UHFFFAOYSA-N 6RT SMILES_CANONICAL CACTVS 3.385 "C1CN1c2nc(nc(n2)c3cccn3c4ccccc4)N5CC5" 6RT SMILES CACTVS 3.385 "C1CN1c2nc(nc(n2)c3cccn3c4ccccc4)N5CC5" 6RT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)n2cccc2c3nc(nc(n3)N4CC4)N5CC5" 6RT SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)n2cccc2c3nc(nc(n3)N4CC4)N5CC5" # 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 6RT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6RT "Create component" 2016-06-08 RCSB 6RT "Initial release" 2016-09-28 RCSB #