data_JSL
# 
_chem_comp.id                                    JSL 
_chem_comp.name                                  "~{N}4-(2,4-dimethoxyphenyl)-~{N}2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 N5 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-09 
_chem_comp.pdbx_modified_date                    2024-06-21 
_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                        429.493 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JSL 
_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        8K9U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
JSL C10 C1  C 0 1 Y N N N N N 21.203 4.670  -24.875 3.769  0.479  0.059  C10 JSL 1  
JSL C20 C2  C 0 1 Y N N N N N 21.822 2.570  -20.354 -3.983 -3.124 1.073  C20 JSL 2  
JSL C21 C3  C 0 1 Y N N N N N 21.190 2.025  -19.250 -5.268 -2.714 0.766  C21 JSL 3  
JSL C22 C4  C 0 1 Y N N N N N 20.578 0.789  -19.359 -5.512 -1.399 0.415  C22 JSL 4  
JSL C26 C5  C 0 1 N N N N N N 18.014 -1.210 -20.703 -3.845 1.438  -1.597 C26 JSL 5  
JSL C28 C6  C 0 1 N N N N N N 17.291 -2.522 -20.449 -4.345 0.466  -2.668 C28 JSL 6  
JSL C01 C7  C 0 1 N N N N N N 22.171 7.264  -26.901 5.876  2.763  2.011  C01 JSL 7  
JSL C03 C8  C 0 1 Y N N N N N 21.827 5.896  -25.030 4.874  1.117  0.618  C03 JSL 8  
JSL C04 C9  C 0 1 Y N N N N N 21.703 6.862  -24.048 6.152  0.691  0.297  C04 JSL 9  
JSL C05 C10 C 0 1 Y N N N N N 20.948 6.625  -22.912 6.329  -0.369 -0.579 C05 JSL 10 
JSL C07 C11 C 0 1 N N N N N N 20.477 7.144  -20.659 7.693  -1.885 -1.803 C07 JSL 11 
JSL C08 C12 C 0 1 Y N N N N N 20.323 5.402  -22.755 5.227  -1.003 -1.135 C08 JSL 12 
JSL C09 C13 C 0 1 Y N N N N N 20.442 4.433  -23.739 3.951  -0.581 -0.817 C09 JSL 13 
JSL C12 C14 C 0 1 Y N N N N N 21.499 2.239  -25.667 1.419  0.015  0.329  C12 JSL 14 
JSL C14 C15 C 0 1 Y N N N N N 21.950 0.139  -26.437 0.641  -2.129 0.045  C14 JSL 15 
JSL C16 C16 C 0 1 Y N N N N N 21.436 0.437  -24.231 -0.836 -0.417 0.461  C16 JSL 16 
JSL C18 C17 C 0 1 Y N N N N N 21.227 0.642  -21.665 -3.184 -0.896 0.691  C18 JSL 17 
JSL C19 C18 C 0 1 Y N N N N N 21.841 1.878  -21.554 -2.941 -2.218 1.037  C19 JSL 18 
JSL C23 C19 C 0 1 Y N N N N N 20.605 0.101  -20.556 -4.473 -0.490 0.372  C23 JSL 19 
JSL C27 C20 C 0 1 N N N N N N 17.597 -0.571 -22.024 -4.037 2.876  -2.084 C27 JSL 20 
JSL N11 N1  N 0 1 N N N N N N 21.349 3.667  -25.924 2.472  0.905  0.386  N11 JSL 21 
JSL N13 N2  N 0 1 Y N N N N N 21.822 1.436  -26.663 1.648  -1.276 0.094  N13 JSL 22 
JSL N15 N3  N 0 1 Y N N N N N 21.760 -0.360 -25.231 -0.598 -1.706 0.229  N15 JSL 23 
JSL N17 N4  N 0 1 N N N N N N 21.224 -0.127 -22.905 -2.131 0.023  0.654  N17 JSL 24 
JSL N30 N5  N 0 1 Y N N N N N 21.303 1.729  -24.462 0.175  0.443  0.516  N30 JSL 25 
JSL O02 O1  O 0 1 N N N N N N 22.591 6.148  -26.173 4.698  2.157  1.476  O02 JSL 26 
JSL O06 O2  O 0 1 N N N N N N 20.830 7.619  -21.929 7.584  -0.788 -0.894 O06 JSL 27 
JSL O25 O3  O 0 1 N N N N N N 20.218 -2.485 -19.427 -4.220 1.940  0.996  O25 JSL 28 
JSL O29 O4  O 0 1 N N N N N N 20.263 -2.226 -22.117 -6.183 1.226  -0.329 O29 JSL 29 
JSL S24 S1  S 0 1 N N N N N N 19.802 -1.515 -20.701 -4.787 1.187  -0.067 S24 JSL 30 
JSL H1  H1  H 0 1 N N N N N N 22.301 3.535  -20.280 -3.796 -4.152 1.347  H1  JSL 31 
JSL H2  H2  H 0 1 N N N N N N 21.175 2.560  -18.312 -6.082 -3.424 0.798  H2  JSL 32 
JSL H3  H3  H 0 1 N N N N N N 20.077 0.360  -18.504 -6.516 -1.082 0.176  H3  JSL 33 
JSL H4  H4  H 0 1 N N N N N N 17.817 -0.512 -19.876 -2.788 1.256  -1.407 H4  JSL 34 
JSL H5  H5  H 0 1 N N N N N N 17.623 -2.944 -19.489 -4.285 -0.554 -2.289 H5  JSL 35 
JSL H6  H6  H 0 1 N N N N N N 16.206 -2.342 -20.415 -5.379 0.701  -2.918 H6  JSL 36 
JSL H7  H7  H 0 1 N N N N N N 17.520 -3.230 -21.259 -3.726 0.559  -3.560 H7  JSL 37 
JSL H8  H8  H 0 1 N N N N N N 22.819 7.394  -27.780 5.595  3.577  2.679  H8  JSL 38 
JSL H9  H9  H 0 1 N N N N N N 21.132 7.117  -27.230 6.448  2.019  2.565  H9  JSL 39 
JSL H10 H10 H 0 1 N N N N N N 22.231 8.160  -26.266 6.484  3.156  1.196  H10 JSL 40 
JSL H11 H11 H 0 1 N N N N N N 22.201 7.813  -24.169 7.010  1.184  0.729  H11 JSL 41 
JSL H12 H12 H 0 1 N N N N N N 20.408 7.988  -19.957 7.191  -2.756 -1.383 H12 JSL 42 
JSL H13 H13 H 0 1 N N N N N N 19.504 6.634  -20.716 7.226  -1.619 -2.751 H13 JSL 43 
JSL H14 H14 H 0 1 N N N N N N 21.242 6.436  -20.307 8.745  -2.117 -1.968 H14 JSL 44 
JSL H15 H15 H 0 1 N N N N N N 19.743 5.202  -21.867 5.368  -1.828 -1.818 H15 JSL 45 
JSL H16 H16 H 0 1 N N N N N N 19.938 3.485  -23.621 3.095  -1.076 -1.250 H16 JSL 46 
JSL H17 H17 H 0 1 N N N N N N 22.214 -0.520 -27.251 0.830  -3.176 -0.143 H17 JSL 47 
JSL H18 H18 H 0 1 N N N N N N 22.339 2.307  -22.411 -1.939 -2.537 1.286  H18 JSL 48 
JSL H19 H19 H 0 1 N N N N N N 16.512 -0.389 -22.018 -3.681 3.568  -1.321 H19 JSL 49 
JSL H20 H20 H 0 1 N N N N N N 18.128 0.384  -22.153 -3.471 3.026  -3.003 H20 JSL 50 
JSL H21 H21 H 0 1 N N N N N N 17.851 -1.247 -22.854 -5.095 3.057  -2.275 H21 JSL 51 
JSL H22 H22 H 0 1 N N N N N N 21.346 3.976  -26.875 2.317  1.824  0.652  H22 JSL 52 
JSL H23 H23 H 0 1 N N N N N N 21.065 -1.112 -22.840 -2.309 0.970  0.763  H23 JSL 53 
# 
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 
JSL C01 O02 SING N N 1  
JSL N13 C14 DOUB Y N 2  
JSL N13 C12 SING Y N 3  
JSL C14 N15 SING Y N 4  
JSL O02 C03 SING N N 5  
JSL N11 C12 SING N N 6  
JSL N11 C10 SING N N 7  
JSL C12 N30 DOUB Y N 8  
JSL N15 C16 DOUB Y N 9  
JSL C03 C10 DOUB Y N 10 
JSL C03 C04 SING Y N 11 
JSL C10 C09 SING Y N 12 
JSL N30 C16 SING Y N 13 
JSL C16 N17 SING N N 14 
JSL C04 C05 DOUB Y N 15 
JSL C09 C08 DOUB Y N 16 
JSL C05 C08 SING Y N 17 
JSL C05 O06 SING N N 18 
JSL N17 C18 SING N N 19 
JSL O29 S24 DOUB N N 20 
JSL C27 C26 SING N N 21 
JSL O06 C07 SING N N 22 
JSL C18 C19 DOUB Y N 23 
JSL C18 C23 SING Y N 24 
JSL C19 C20 SING Y N 25 
JSL C26 S24 SING N N 26 
JSL C26 C28 SING N N 27 
JSL S24 C23 SING N N 28 
JSL S24 O25 DOUB N N 29 
JSL C23 C22 DOUB Y N 30 
JSL C20 C21 DOUB Y N 31 
JSL C22 C21 SING Y N 32 
JSL C20 H1  SING N N 33 
JSL C21 H2  SING N N 34 
JSL C22 H3  SING N N 35 
JSL C26 H4  SING N N 36 
JSL C28 H5  SING N N 37 
JSL C28 H6  SING N N 38 
JSL C28 H7  SING N N 39 
JSL C01 H8  SING N N 40 
JSL C01 H9  SING N N 41 
JSL C01 H10 SING N N 42 
JSL C04 H11 SING N N 43 
JSL C07 H12 SING N N 44 
JSL C07 H13 SING N N 45 
JSL C07 H14 SING N N 46 
JSL C08 H15 SING N N 47 
JSL C09 H16 SING N N 48 
JSL C14 H17 SING N N 49 
JSL C19 H18 SING N N 50 
JSL C27 H19 SING N N 51 
JSL C27 H20 SING N N 52 
JSL C27 H21 SING N N 53 
JSL N11 H22 SING N N 54 
JSL N17 H23 SING N N 55 
# 
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 
JSL InChI            InChI                1.06  "InChI=1S/C20H23N5O4S/c1-13(2)30(26,27)18-8-6-5-7-16(18)24-20-22-12-21-19(25-20)23-15-10-9-14(28-3)11-17(15)29-4/h5-13H,1-4H3,(H2,21,22,23,24,25)" 
JSL InChIKey         InChI                1.06  SJDNTFXRKKDOLU-UHFFFAOYSA-N                                                                                                                        
JSL SMILES_CANONICAL CACTVS               3.385 "COc1ccc(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c(OC)c1"                                                                                             
JSL SMILES           CACTVS               3.385 "COc1ccc(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c(OC)c1"                                                                                             
JSL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(cc3OC)OC"                                                                                                 
JSL SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(cc3OC)OC"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           JSL 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}4-(2,4-dimethoxyphenyl)-~{N}2-(2-propan-2-ylsulfonylphenyl)-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 
JSL "Create component" 2023-08-09 PDBC 
JSL "Initial release"  2024-06-26 RCSB 
# 
