data_RYN # _chem_comp.id RYN _chem_comp.name "N-ethyl-N'-(1-methylethyl)-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H17 N5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Ametryn _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-05 _chem_comp.pdbx_modified_date 2020-06-17 _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 227.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RYN _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 3LSB _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 RYN N1 N1 N 0 1 Y N N 32.775 36.607 2.635 -1.321 0.332 0.026 N1 RYN 1 RYN C2 C2 C 0 1 Y N N 32.662 37.699 1.902 -0.254 1.125 0.068 C2 RYN 2 RYN N3 N3 N 0 1 Y N N 33.384 38.807 2.185 0.967 0.597 0.091 N3 RYN 3 RYN C4 C4 C 0 1 Y N N 34.235 38.782 3.267 1.119 -0.724 0.072 C4 RYN 4 RYN N5 N5 N 0 1 Y N N 34.354 37.664 4.009 0.052 -1.516 0.030 N5 RYN 5 RYN C6 C6 C 0 1 Y N N 33.650 36.603 3.744 -1.167 -0.988 0.007 C6 RYN 6 RYN N7 N7 N 0 1 N N N 35.076 39.866 3.654 2.386 -1.272 0.096 N7 RYN 7 RYN C8 C8 C 0 1 N N N 36.221 40.321 4.377 3.561 -0.399 0.141 C8 RYN 8 RYN C9 C9 C 0 1 N N N 37.450 39.616 3.912 4.734 -1.155 0.769 C9 RYN 9 RYN C10 C10 C 0 1 N N N 36.355 41.787 4.635 3.933 0.031 -1.279 C10 RYN 10 RYN N11 N11 N 0 1 N N N 33.849 35.481 4.598 -2.275 -1.811 -0.036 N11 RYN 11 RYN C12 C12 C 0 1 N N N 34.573 34.723 5.569 -3.619 -1.229 -0.062 C12 RYN 12 RYN C13 C13 C 0 1 N N N 36.045 34.898 5.446 -4.659 -2.350 -0.109 C13 RYN 13 RYN S21 S21 S 0 1 N N N 31.572 37.714 0.516 -0.457 2.875 0.093 S21 RYN 14 RYN C22 C22 C 0 1 N N N 30.974 36.077 0.318 -2.263 2.983 0.046 C22 RYN 15 RYN HN7 HN7 H 0 1 N N N 35.365 40.152 2.740 2.497 -2.235 0.082 HN7 RYN 16 RYN H9 H9 H 0 1 N N N 38.319 39.980 4.480 4.960 -2.037 0.170 H9 RYN 17 RYN H9A H9A H 0 1 N N N 37.334 38.534 4.072 5.609 -0.506 0.803 H9A RYN 18 RYN H10 H10 H 0 1 N N N 37.281 41.978 5.198 3.098 0.570 -1.726 H10 RYN 19 RYN H10A H10A H 0 0 N N N 36.391 42.326 3.677 4.808 0.680 -1.245 H10A RYN 20 RYN H10B H10B H 0 0 N N N 35.492 42.137 5.220 4.159 -0.851 -1.878 H10B RYN 21 RYN HN11 HN11 H 0 0 N N N 33.016 35.598 5.139 -2.163 -2.774 -0.050 HN11 RYN 22 RYN H12 H12 H 0 1 N N N 34.265 35.056 6.571 -3.772 -0.629 0.835 H12 RYN 23 RYN H12A H12A H 0 0 N N N 34.336 33.658 5.428 -3.725 -0.598 -0.944 H12A RYN 24 RYN H13 H13 H 0 1 N N N 36.552 34.295 6.214 -4.553 -2.982 0.773 H13 RYN 25 RYN H13A H13A H 0 0 N N N 36.371 34.570 4.448 -5.659 -1.918 -0.128 H13A RYN 26 RYN H13B H13B H 0 0 N N N 36.301 35.959 5.585 -4.506 -2.951 -1.006 H13B RYN 27 RYN H22 H22 H 0 1 N N N 30.286 36.038 -0.540 -2.632 2.507 -0.862 H22 RYN 28 RYN H22A H22A H 0 0 N N N 31.820 35.397 0.140 -2.680 2.476 0.917 H22A RYN 29 RYN H22B H22B H 0 0 N N N 30.441 35.769 1.229 -2.565 4.030 0.056 H22B RYN 30 RYN H16 H16 H 0 1 N N N 36.040 40.015 5.418 3.336 0.483 0.740 H16 RYN 31 RYN H17 H17 H 0 1 N N N 37.603 39.814 2.841 4.469 -1.461 1.781 H17 RYN 32 # # 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 RYN N1 C6 SING Y N 1 RYN C2 N1 DOUB Y N 2 RYN C2 N3 SING Y N 3 RYN N3 C4 DOUB Y N 4 RYN C4 N7 SING N N 5 RYN C4 N5 SING Y N 6 RYN C6 N5 DOUB Y N 7 RYN C6 N11 SING N N 8 RYN N7 C8 SING N N 9 RYN N7 HN7 SING N N 10 RYN C8 C10 SING N N 11 RYN C9 C8 SING N N 12 RYN C9 H9 SING N N 13 RYN C9 H9A SING N N 14 RYN C10 H10 SING N N 15 RYN C10 H10A SING N N 16 RYN C10 H10B SING N N 17 RYN N11 C12 SING N N 18 RYN N11 HN11 SING N N 19 RYN C12 H12 SING N N 20 RYN C12 H12A SING N N 21 RYN C13 C12 SING N N 22 RYN C13 H13 SING N N 23 RYN C13 H13A SING N N 24 RYN C13 H13B SING N N 25 RYN S21 C2 SING N N 26 RYN C22 S21 SING N N 27 RYN C22 H22 SING N N 28 RYN C22 H22A SING N N 29 RYN C22 H22B SING N N 30 RYN C8 H16 SING N N 31 RYN C9 H17 SING N N 32 # # 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 RYN SMILES ACDLabs 12.01 "S(c1nc(nc(n1)NC(C)C)NCC)C" RYN SMILES_CANONICAL CACTVS 3.370 "CCNc1nc(NC(C)C)nc(SC)n1" RYN SMILES CACTVS 3.370 "CCNc1nc(NC(C)C)nc(SC)n1" RYN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCNc1nc(nc(n1)SC)NC(C)C" RYN SMILES "OpenEye OEToolkits" 1.7.0 "CCNc1nc(nc(n1)SC)NC(C)C" RYN InChI InChI 1.03 "InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)" RYN InChIKey InChI 1.03 RQVYBGPQFYCBGX-UHFFFAOYSA-N # # 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 RYN "SYSTEMATIC NAME" ACDLabs 12.01 "N-ethyl-6-(methylsulfanyl)-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine" RYN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N4-ethyl-6-methylsulfanyl-N2-propan-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 RYN "Create component" 2010-03-05 RCSB RYN "Modify descriptor" 2011-06-04 RCSB RYN "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RYN _pdbx_chem_comp_synonyms.name Ametryn _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##