data_2RT # _chem_comp.id 2RT _chem_comp.name "4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-14 _chem_comp.pdbx_modified_date 2020-05-27 _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 330.386 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2RT _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 4O4G _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 2RT NAV NAV N 0 1 N N N 52.773 -26.620 33.943 2.301 -1.368 0.619 NAV 2RT 1 2RT CBD CBD C 0 1 Y N N 51.998 -27.642 34.550 3.538 -0.791 0.335 CBD 2RT 2 2RT CAH CAH C 0 1 Y N N 51.452 -28.788 33.882 4.610 -1.595 -0.039 CAH 2RT 3 2RT CAF CAF C 0 1 Y N N 50.682 -29.756 34.574 5.833 -1.028 -0.319 CAF 2RT 4 2RT CBA CBA C 0 1 Y N N 50.448 -29.596 35.972 5.997 0.357 -0.228 CBA 2RT 5 2RT CAE CAE C 0 1 N N N 49.660 -30.581 36.684 7.267 0.950 -0.519 CAE 2RT 6 2RT NAD NAD N 0 1 N N N 49.105 -31.425 37.236 8.275 1.421 -0.750 NAD 2RT 7 2RT CAG CAG C 0 1 Y N N 50.974 -28.484 36.641 4.917 1.162 0.148 CAG 2RT 8 2RT CAI CAI C 0 1 Y N N 51.735 -27.526 35.943 3.696 0.589 0.422 CAI 2RT 9 2RT NAS NAS N 0 1 Y N N 53.162 -25.002 35.685 -0.039 -1.190 0.678 NAS 2RT 10 2RT CBF CBF C 0 1 Y N N 53.746 -23.883 36.129 -1.157 -0.538 0.376 CBF 2RT 11 2RT CBG CBG C 0 1 Y N N 54.748 -23.611 34.085 0.076 1.101 -0.662 CBG 2RT 12 2RT NAU NAU N 0 1 Y N N 54.547 -23.165 35.340 -1.095 0.610 -0.295 NAU 2RT 13 2RT NAT NAT N 0 1 Y N N 54.175 -24.746 33.587 1.190 0.455 -0.364 NAT 2RT 14 2RT CBE CBE C 0 1 Y N N 53.374 -25.442 34.435 1.136 -0.694 0.307 CBE 2RT 15 2RT NAW NAW N 0 1 N N N 53.513 -23.454 37.435 -2.381 -1.050 0.759 NAW 2RT 16 2RT CBH CBH C 0 1 Y N N 52.413 -23.959 38.141 -3.561 -0.424 0.345 CBH 2RT 17 2RT CBB CBB C 0 1 Y N N 51.220 -23.173 38.178 -4.479 -1.115 -0.435 CBB 2RT 18 2RT CAB CAB C 0 1 N N N 51.124 -21.819 37.492 -4.206 -2.541 -0.837 CAB 2RT 19 2RT CAJ CAJ C 0 1 Y N N 50.075 -23.635 38.869 -5.644 -0.493 -0.842 CAJ 2RT 20 2RT CAZ CAZ C 0 1 Y N N 50.093 -24.882 39.529 -5.896 0.816 -0.474 CAZ 2RT 21 2RT CAA CAA C 0 1 N N N 48.854 -25.360 40.263 -7.167 1.490 -0.919 CAA 2RT 22 2RT CAK CAK C 0 1 Y N N 51.267 -25.667 39.493 -4.984 1.506 0.303 CAK 2RT 23 2RT CBC CBC C 0 1 Y N N 52.428 -25.224 38.810 -3.820 0.889 0.718 CBC 2RT 24 2RT CAC CAC C 0 1 N N N 53.651 -26.136 38.831 -2.830 1.641 1.570 CAC 2RT 25 2RT H1 H1 H 0 1 N N N 52.924 -26.764 32.965 2.258 -2.246 1.031 H1 2RT 26 2RT H2 H2 H 0 1 N N N 51.632 -28.916 32.825 4.483 -2.665 -0.109 H2 2RT 27 2RT H3 H3 H 0 1 N N N 50.276 -30.607 34.048 6.664 -1.653 -0.609 H3 2RT 28 2RT H4 H4 H 0 1 N N N 50.795 -28.360 37.699 5.041 2.232 0.221 H4 2RT 29 2RT H5 H5 H 0 1 N N N 52.131 -26.678 36.482 2.860 1.210 0.708 H5 2RT 30 2RT H6 H6 H 0 1 N N N 55.397 -23.040 33.438 0.123 2.032 -1.206 H6 2RT 31 2RT H7 H7 H 0 1 N N N 54.126 -22.791 37.865 -2.423 -1.844 1.314 H7 2RT 32 2RT H8 H8 H 0 1 N N N 50.767 -21.955 36.460 -4.613 -3.215 -0.083 H8 2RT 33 2RT H9 H9 H 0 1 N N N 50.419 -21.178 38.043 -4.676 -2.744 -1.799 H9 2RT 34 2RT H10 H10 H 0 1 N N N 52.116 -21.345 37.477 -3.129 -2.695 -0.918 H10 2RT 35 2RT H11 H11 H 0 1 N N N 49.181 -23.029 38.891 -6.358 -1.030 -1.449 H11 2RT 36 2RT H12 H12 H 0 1 N N N 48.220 -25.938 39.575 -7.947 1.323 -0.177 H12 2RT 37 2RT H13 H13 H 0 1 N N N 49.152 -25.997 41.109 -6.992 2.561 -1.027 H13 2RT 38 2RT H14 H14 H 0 1 N N N 48.292 -24.492 40.638 -7.482 1.076 -1.877 H14 2RT 39 2RT H15 H15 H 0 1 N N N 51.280 -26.623 39.995 -5.184 2.528 0.590 H15 2RT 40 2RT H16 H16 H 0 1 N N N 54.276 -25.892 39.702 -2.191 2.251 0.931 H16 2RT 41 2RT H17 H17 H 0 1 N N N 53.325 -27.185 38.896 -3.365 2.283 2.269 H17 2RT 42 2RT H18 H18 H 0 1 N N N 54.233 -25.990 37.909 -2.216 0.931 2.125 H18 2RT 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 2RT NAT CBG DOUB Y N 1 2RT NAT CBE SING Y N 2 2RT CAH CBD DOUB Y N 3 2RT CAH CAF SING Y N 4 2RT NAV CBE SING N N 5 2RT NAV CBD SING N N 6 2RT CBG NAU SING Y N 7 2RT CBE NAS DOUB Y N 8 2RT CBD CAI SING Y N 9 2RT CAF CBA DOUB Y N 10 2RT NAU CBF DOUB Y N 11 2RT NAS CBF SING Y N 12 2RT CAI CAG DOUB Y N 13 2RT CBA CAG SING Y N 14 2RT CBA CAE SING N N 15 2RT CBF NAW SING N N 16 2RT CAE NAD TRIP N N 17 2RT NAW CBH SING N N 18 2RT CAB CBB SING N N 19 2RT CBH CBB DOUB Y N 20 2RT CBH CBC SING Y N 21 2RT CBB CAJ SING Y N 22 2RT CBC CAC SING N N 23 2RT CBC CAK DOUB Y N 24 2RT CAJ CAZ DOUB Y N 25 2RT CAK CAZ SING Y N 26 2RT CAZ CAA SING N N 27 2RT NAV H1 SING N N 28 2RT CAH H2 SING N N 29 2RT CAF H3 SING N N 30 2RT CAG H4 SING N N 31 2RT CAI H5 SING N N 32 2RT CBG H6 SING N N 33 2RT NAW H7 SING N N 34 2RT CAB H8 SING N N 35 2RT CAB H9 SING N N 36 2RT CAB H10 SING N N 37 2RT CAJ H11 SING N N 38 2RT CAA H12 SING N N 39 2RT CAA H13 SING N N 40 2RT CAA H14 SING N N 41 2RT CAK H15 SING N N 42 2RT CAC H16 SING N N 43 2RT CAC H17 SING N N 44 2RT CAC H18 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 2RT SMILES ACDLabs 12.01 "N#Cc1ccc(cc1)Nc2ncnc(n2)Nc3c(cc(cc3C)C)C" 2RT InChI InChI 1.03 "InChI=1S/C19H18N6/c1-12-8-13(2)17(14(3)9-12)24-19-22-11-21-18(25-19)23-16-6-4-15(10-20)5-7-16/h4-9,11H,1-3H3,(H2,21,22,23,24,25)" 2RT InChIKey InChI 1.03 SOPKWXMQSHLEKD-UHFFFAOYSA-N 2RT SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)c(Nc2ncnc(Nc3ccc(cc3)C#N)n2)c(C)c1" 2RT SMILES CACTVS 3.385 "Cc1cc(C)c(Nc2ncnc(Nc3ccc(cc3)C#N)n2)c(C)c1" 2RT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c(c1)C)Nc2ncnc(n2)Nc3ccc(cc3)C#N)C" 2RT SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c(c1)C)Nc2ncnc(n2)Nc3ccc(cc3)C#N)C" # # 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 2RT "SYSTEMATIC NAME" ACDLabs 12.01 "4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile" 2RT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzenecarbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2RT "Create component" 2014-01-14 RCSB 2RT "Initial release" 2014-11-05 RCSB 2RT "Other modification" 2020-05-27 RCSB ##