data_5RI
# 
_chem_comp.id                                    5RI 
_chem_comp.name                                  "N-methyl-2-[[4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-09-25 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        410.426 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5RI 
_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        4C7T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
5RI CAB  CAB  C 0 1 N N N -8.580  5.328  -5.809  3.813  -3.279 0.549  CAB  5RI 1  
5RI OAS  OAS  O 0 1 N N N -9.299  4.684  -4.744  4.831  -2.323 0.250  OAS  5RI 2  
5RI CBA  CBA  C 0 1 Y N N -10.613 5.008  -4.526  4.471  -1.012 0.265  CBA  5RI 3  
5RI CAK  CAK  C 0 1 Y N N -11.330 5.937  -5.304  3.165  -0.655 0.562  CAK  5RI 4  
5RI CBD  CBD  C 0 1 Y N N -11.231 4.352  -3.453  5.413  -0.029 -0.012 CBD  5RI 5  
5RI OAU  OAU  O 0 1 N N N -10.545 3.413  -2.708  6.698  -0.377 -0.299 OAU  5RI 6  
5RI CAD  CAD  C 0 1 N N N -9.598  3.933  -1.759  7.015  -0.610 -1.673 CAD  5RI 7  
5RI CBB  CBB  C 0 1 Y N N -12.558 4.611  -3.157  5.043  1.311  0.004  CBB  5RI 8  
5RI OAT  OAT  O 0 1 N N N -13.136 3.925  -2.114  5.965  2.274  -0.267 OAT  5RI 9  
5RI CAC  CAC  C 0 1 N N N -14.233 4.551  -1.443  5.515  3.630  -0.233 CAC  5RI 10 
5RI CAL  CAL  C 0 1 Y N N -13.270 5.539  -3.937  3.736  1.666  0.296  CAL  5RI 11 
5RI CAW  CAW  C 0 1 Y N N -12.675 6.212  -4.996  2.796  0.683  0.577  CAW  5RI 12 
5RI NAQ  NAQ  N 0 1 N N N -13.473 7.066  -5.671  1.476  1.042  0.877  NAQ  5RI 13 
5RI CAX  CAX  C 0 1 Y N N -13.161 8.123  -6.409  0.431  0.238  0.465  CAX  5RI 14 
5RI NAO  NAO  N 0 1 Y N N -11.899 8.564  -6.521  -0.824 0.623  0.668  NAO  5RI 15 
5RI NAM  NAM  N 0 1 Y N N -14.158 8.776  -7.059  0.681  -0.920 -0.141 NAM  5RI 16 
5RI CAH  CAH  C 0 1 Y N N -13.888 9.838  -7.802  -0.318 -1.690 -0.536 CAH  5RI 17 
5RI NAN  NAN  N 0 1 Y N N -12.647 10.275 -7.925  -1.568 -1.313 -0.331 NAN  5RI 18 
5RI CAY  CAY  C 0 1 Y N N -11.642 9.635  -7.281  -1.826 -0.154 0.270  CAY  5RI 19 
5RI NAR  NAR  N 0 1 N N N -10.409 10.086 -7.431  -3.133 0.242  0.479  NAR  5RI 20 
5RI CAZ  CAZ  C 0 1 Y N N -9.289  9.589  -6.851  -4.179 -0.625 0.177  CAZ  5RI 21 
5RI CAI  CAI  C 0 1 Y N N -9.210  9.447  -5.465  -3.970 -1.998 0.179  CAI  5RI 22 
5RI CAF  CAF  C 0 1 Y N N -8.051  8.975  -4.865  -5.009 -2.855 -0.122 CAF  5RI 23 
5RI CAG  CAG  C 0 1 Y N N -6.942  8.653  -5.651  -6.265 -2.356 -0.427 CAG  5RI 24 
5RI CAJ  CAJ  C 0 1 Y N N -7.000  8.798  -7.038  -6.491 -0.997 -0.435 CAJ  5RI 25 
5RI CBC  CBC  C 0 1 Y N N -8.177  9.269  -7.637  -5.451 -0.116 -0.126 CBC  5RI 26 
5RI CAV  CAV  C 0 1 N N N -8.218  9.423  -9.165  -5.687 1.340  -0.126 CAV  5RI 27 
5RI OAE  OAE  O 0 1 N N N -8.965  10.241 -9.706  -4.758 2.106  0.040  OAE  5RI 28 
5RI NAP  NAP  N 0 1 N N N -7.405  8.602  -9.828  -6.933 1.821  -0.310 NAP  5RI 29 
5RI CAA  CAA  C 0 1 N N N -7.356  8.702  -11.290 -7.167 3.267  -0.310 CAA  5RI 30 
5RI HAB1 HAB1 H 0 0 N N N -7.548  4.949  -5.837  3.424  -3.094 1.551  HAB1 5RI 31 
5RI HAB2 HAB2 H 0 0 N N N -9.075  5.114  -6.768  3.005  -3.189 -0.177 HAB2 5RI 32 
5RI HAB3 HAB3 H 0 0 N N N -8.567  6.415  -5.638  4.233  -4.284 0.503  HAB3 5RI 33 
5RI HAK  HAK  H 0 1 N N N -10.850 6.436  -6.133  2.433  -1.419 0.781  HAK  5RI 34 
5RI HAD1 HAD1 H 0 0 N N N -9.115  3.100  -1.227  6.398  -1.423 -2.056 HAD1 5RI 35 
5RI HAD2 HAD2 H 0 0 N N N -8.834  4.521  -2.288  6.822  0.295  -2.249 HAD2 5RI 36 
5RI HAD3 HAD3 H 0 0 N N N -10.120 4.576  -1.035  8.068  -0.879 -1.762 HAD3 5RI 37 
5RI HAL  HAL  H 0 1 N N N -14.307 5.734  -3.707  3.448  2.707  0.308  HAL  5RI 38 
5RI HAC1 HAC1 H 0 0 N N N -14.594 3.895  -0.637  6.347  4.295  -0.467 HAC1 5RI 39 
5RI HAC2 HAC2 H 0 0 N N N -13.902 5.509  -1.015  4.722  3.768  -0.968 HAC2 5RI 40 
5RI HAC3 HAC3 H 0 0 N N N -15.047 4.731  -2.161  5.133  3.862  0.761  HAC3 5RI 41 
5RI HAH  HAH  H 0 1 N N N -14.689 10.352 -8.312  -0.113 -2.630 -1.028 HAH  5RI 42 
5RI HAQ  HAQ  H 0 1 N N N -14.452 6.872  -5.604  1.296  1.855  1.373  HAQ  5RI 43 
5RI HAR  HAR  H 0 1 N N N -10.290 10.875 -8.034  -3.322 1.123  0.837  HAR  5RI 44 
5RI HAI  HAI  H 0 1 N N N -10.060 9.707  -4.852  -2.994 -2.395 0.415  HAI  5RI 45 
5RI HAF  HAF  H 0 1 N N N -8.007  8.857  -3.792  -4.842 -3.922 -0.119 HAF  5RI 46 
5RI HAG  HAG  H 0 1 N N N -6.038  8.291  -5.184  -7.071 -3.035 -0.661 HAG  5RI 47 
5RI HAJ  HAJ  H 0 1 N N N -6.143  8.549  -7.646  -7.471 -0.613 -0.675 HAJ  5RI 48 
5RI HAP  HAP  H 0 1 N N N -6.842  7.934  -9.341  -7.674 1.209  -0.443 HAP  5RI 49 
5RI HAA1 HAA1 H 0 0 N N N -6.643  7.963  -11.685 -6.863 3.684  0.650  HAA1 5RI 50 
5RI HAA2 HAA2 H 0 0 N N N -8.356  8.505  -11.705 -6.586 3.729  -1.108 HAA2 5RI 51 
5RI HAA3 HAA3 H 0 0 N N N -7.032  9.713  -11.578 -8.227 3.463  -0.472 HAA3 5RI 52 
# 
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 
5RI CAB OAS  SING N N 1  
5RI OAS CBA  SING N N 2  
5RI CBA CAK  SING Y N 3  
5RI CBA CBD  DOUB Y N 4  
5RI CAK CAW  DOUB Y N 5  
5RI CBD OAU  SING N N 6  
5RI CBD CBB  SING Y N 7  
5RI OAU CAD  SING N N 8  
5RI CBB OAT  SING N N 9  
5RI CBB CAL  DOUB Y N 10 
5RI OAT CAC  SING N N 11 
5RI CAL CAW  SING Y N 12 
5RI CAW NAQ  SING N N 13 
5RI NAQ CAX  SING N N 14 
5RI CAX NAO  SING Y N 15 
5RI CAX NAM  DOUB Y N 16 
5RI NAO CAY  DOUB Y N 17 
5RI NAM CAH  SING Y N 18 
5RI CAH NAN  DOUB Y N 19 
5RI NAN CAY  SING Y N 20 
5RI CAY NAR  SING N N 21 
5RI NAR CAZ  SING N N 22 
5RI CAZ CAI  SING Y N 23 
5RI CAZ CBC  DOUB Y N 24 
5RI CAI CAF  DOUB Y N 25 
5RI CAF CAG  SING Y N 26 
5RI CAG CAJ  DOUB Y N 27 
5RI CAJ CBC  SING Y N 28 
5RI CBC CAV  SING N N 29 
5RI CAV OAE  DOUB N N 30 
5RI CAV NAP  SING N N 31 
5RI NAP CAA  SING N N 32 
5RI CAB HAB1 SING N N 33 
5RI CAB HAB2 SING N N 34 
5RI CAB HAB3 SING N N 35 
5RI CAK HAK  SING N N 36 
5RI CAD HAD1 SING N N 37 
5RI CAD HAD2 SING N N 38 
5RI CAD HAD3 SING N N 39 
5RI CAL HAL  SING N N 40 
5RI CAC HAC1 SING N N 41 
5RI CAC HAC2 SING N N 42 
5RI CAC HAC3 SING N N 43 
5RI CAH HAH  SING N N 44 
5RI NAR HAR  SING N N 45 
5RI CAI HAI  SING N N 46 
5RI CAF HAF  SING N N 47 
5RI CAG HAG  SING N N 48 
5RI CAJ HAJ  SING N N 49 
5RI NAP HAP  SING N N 50 
5RI CAA HAA1 SING N N 51 
5RI CAA HAA2 SING N N 52 
5RI CAA HAA3 SING N N 53 
5RI NAQ HAQ  SING N N 54 
# 
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 
5RI SMILES           ACDLabs              12.01 "O=C(c3c(Nc1ncnc(n1)Nc2cc(OC)c(OC)c(OC)c2)cccc3)NC"                                                                                                        
5RI InChI            InChI                1.03  "InChI=1S/C20H22N6O4/c1-21-18(27)13-7-5-6-8-14(13)25-20-23-11-22-19(26-20)24-12-9-15(28-2)17(30-4)16(10-12)29-3/h5-11H,1-4H3,(H,21,27)(H2,22,23,24,25,26)" 
5RI InChIKey         InChI                1.03  UQGQBHYGCQYHMP-UHFFFAOYSA-N                                                                                                                                
5RI SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1ccccc1Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2"                                                                                                          
5RI SMILES           CACTVS               3.385 "CNC(=O)c1ccccc1Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2"                                                                                                          
5RI SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNC(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(c(c(c3)OC)OC)OC"                                                                                                          
5RI SMILES           "OpenEye OEToolkits" 1.9.2 "CNC(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(c(c(c3)OC)OC)OC"                                                                                                          
# 
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 
5RI "SYSTEMATIC NAME" ACDLabs              12.01 "N-methyl-2-({4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}amino)benzamide" 
5RI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-methyl-2-[[4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5RI "Create component"   2013-09-25 EBI  
5RI "Other modification" 2013-10-16 EBI  
5RI "Initial release"    2014-04-02 RCSB 
5RI "Modify descriptor"  2014-09-05 RCSB 
# 
