data_KGW
# 
_chem_comp.id                                    KGW 
_chem_comp.name                                  "2-(4-(2-methoxy-4-morpholinophenylamino)-1,3,5-triazin-2-ylamino)-N-methylbenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H25 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-05 
_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                        435.479 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KGW 
_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        4BRX 
_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 
KGW CBC  CBC  C 0 1 N N N -10.406 3.068  -1.127  -6.271 -1.755 0.315  CBC  KGW 1  
KGW CBE  CBE  C 0 1 N N N -9.436  2.092  -0.436  -7.712 -2.093 0.705  CBE  KGW 2  
KGW OBG  OBG  O 0 1 N N N -8.029  2.336  -0.817  -8.611 -1.334 -0.107 OBG  KGW 3  
KGW CBF  CBF  C 0 1 N N N -7.718  2.278  -2.198  -8.432 0.081  0.003  CBF  KGW 4  
KGW CBD  CBD  C 0 1 N N N -8.558  3.308  -2.982  -6.998 0.441  -0.394 CBD  KGW 5  
KGW NBB  NBB  N 0 1 N N N -9.941  3.513  -2.476  -6.058 -0.307 0.454  NBB  KGW 6  
KGW CBA  CBA  C 0 1 Y N N -10.853 4.331  -3.265  -4.734 0.036  0.157  CBA  KGW 7  
KGW CAY  CAY  C 0 1 Y N N -12.174 4.570  -2.847  -4.328 1.362  0.230  CAY  KGW 8  
KGW CAS  CAS  C 0 1 Y N N -13.006 5.398  -3.623  -3.018 1.701  -0.064 CAS  KGW 9  
KGW OAT  OAT  O 0 1 N N N -14.289 5.636  -3.288  -2.618 2.998  0.007  OAT  KGW 10 
KGW CAU  CAU  C 0 1 N N N -14.597 4.982  -1.954  -3.602 3.961  0.390  CAU  KGW 11 
KGW CAX  CAX  C 0 1 Y N N -10.388 4.947  -4.434  -3.826 -0.950 -0.203 CAX  KGW 12 
KGW CAR  CAR  C 0 1 Y N N -11.242 5.757  -5.189  -2.517 -0.614 -0.495 CAR  KGW 13 
KGW CAL  CAL  C 0 1 Y N N -12.548 5.992  -4.792  -2.109 0.710  -0.431 CAL  KGW 14 
KGW NAH  NAH  N 0 1 N N N -13.423 6.761  -5.488  -0.781 1.050  -0.728 NAH  KGW 15 
KGW C2   C2   C 0 1 Y N N -13.157 7.844  -6.260  0.244  0.189  -0.393 C2   KGW 16 
KGW N3   N3   N 0 1 Y N N -11.921 8.325  -6.416  1.508  0.549  -0.591 N3   KGW 17 
KGW N1   N1   N 0 1 Y N N -14.182 8.469  -6.898  -0.032 -1.002 0.135  N1   KGW 18 
KGW C6   C6   C 0 1 Y N N -13.955 9.543  -7.662  0.949  -1.827 0.456  C6   KGW 19 
KGW C4   C4   C 0 1 Y N N -11.692 9.401  -7.202  2.491  -0.283 -0.267 C4   KGW 20 
KGW NAE  NAE  N 0 1 N N N -10.460 9.860  -7.429  3.807  0.087  -0.471 NAE  KGW 21 
KGW CAJ  CAJ  C 0 1 Y N N -9.320  9.320  -6.975  4.830  -0.830 -0.250 CAJ  KGW 22 
KGW CAQ  CAQ  C 0 1 Y N N -9.242  9.036  -5.599  4.578  -2.193 -0.345 CAQ  KGW 23 
KGW CAW  CAW  C 0 1 Y N N -8.078  8.505  -5.078  5.595  -3.100 -0.125 CAW  KGW 24 
KGW CAZ  CAZ  C 0 1 Y N N -6.985  8.255  -5.930  6.870  -2.661 0.192  CAZ  KGW 25 
KGW CAV  CAV  C 0 1 Y N N -7.047  8.568  -7.295  7.138  -1.313 0.291  CAV  KGW 26 
KGW CAP  CAP  C 0 1 Y N N -8.218  9.121  -7.826  6.121  -0.382 0.066  CAP  KGW 27 
KGW CAO  CAO  C 0 1 N N N -8.244  9.403  -9.344  6.403  1.062  0.165  CAO  KGW 28 
KGW OAI  OAI  O 0 1 N N N -9.055  10.201 -9.852  5.495  1.866  0.071  OAI  KGW 29 
KGW NAN  NAN  N 0 1 N N N -7.429  8.613  -10.068 7.665  1.491  0.359  NAN  KGW 30 
KGW NAQ  NAQ  N 0 1 Y N N -12.704 10.012 -7.816  2.207  -1.474 0.256  NAQ  KGW 31 
KGW CAM  CAM  C 0 1 N N N -7.366  8.845  -11.543 7.945  2.926  0.458  CAM  KGW 32 
KGW HBC1 HBC1 H 0 0 N N N -11.380 2.569  -1.241  -5.582 -2.288 0.970  HBC1 KGW 33 
KGW HBC2 HBC2 H 0 0 N N N -10.521 3.956  -0.488  -6.094 -2.052 -0.719 HBC2 KGW 34 
KGW HBE1 HBE1 H 0 0 N N N -9.533  2.209  0.653   -7.891 -3.157 0.550  HBE1 KGW 35 
KGW HBE2 HBE2 H 0 0 N N N -9.706  1.064  -0.720  -7.872 -1.846 1.755  HBE2 KGW 36 
KGW HBF1 HBF1 H 0 0 N N N -6.650  2.499  -2.339  -9.132 0.589  -0.660 HBF1 KGW 37 
KGW HBF2 HBF2 H 0 0 N N N -7.936  1.269  -2.577  -8.614 0.391  1.032  HBF2 KGW 38 
KGW HBD1 HBD1 H 0 0 N N N -8.034  4.275  -2.943  -6.833 0.179  -1.439 HBD1 KGW 39 
KGW HBD2 HBD2 H 0 0 N N N -8.624  2.969  -4.026  -6.840 1.511  -0.256 HBD2 KGW 40 
KGW HAY  HAY  H 0 1 N N N -12.547 4.122  -1.938  -5.033 2.129  0.514  HAY  KGW 41 
KGW HAX  HAX  H 0 1 N N N -9.367  4.796  -4.753  -4.142 -1.982 -0.254 HAX  KGW 42 
KGW HAU1 HAU1 H 0 0 N N N -15.645 5.178  -1.682  -3.981 3.717  1.382  HAU1 KGW 43 
KGW HAU2 HAU2 H 0 0 N N N -14.435 3.897  -2.032  -3.152 4.953  0.407  HAU2 KGW 44 
KGW HAU3 HAU3 H 0 0 N N N -13.934 5.397  -1.180  -4.423 3.946  -0.327 HAU3 KGW 45 
KGW HAR  HAR  H 0 1 N N N -10.876 6.208  -6.099  -1.812 -1.383 -0.775 HAR  KGW 46 
KGW HAH  HAH  H 0 1 N N N -14.385 6.496  -5.424  -0.583 1.891  -1.169 HAH  KGW 47 
KGW H6   H6   H 0 1 N N N -14.779 10.035 -8.157  0.723  -2.792 0.885  H6   KGW 48 
KGW HAE  HAE  H 0 1 N N N -10.379 10.684 -7.990  4.017  0.986  -0.769 HAE  KGW 49 
KGW HAQ  HAQ  H 0 1 N N N -10.086 9.232  -4.955  3.587  -2.542 -0.592 HAQ  KGW 50 
KGW HAW  HAW  H 0 1 N N N -8.007  8.283  -4.023  5.394  -4.158 -0.200 HAW  KGW 51 
KGW HAZ  HAZ  H 0 1 N N N -6.085  7.815  -5.526  7.659  -3.379 0.362  HAZ  KGW 52 
KGW HAV  HAV  H 0 1 N N N -6.196  8.383  -7.934  8.134  -0.977 0.538  HAV  KGW 53 
KGW HAN  HAN  H 0 1 N N N -6.884  7.896  -9.634  8.389  0.850  0.434  HAN  KGW 54 
KGW HAM1 HAM1 H 0 0 N N N -6.664  8.130  -11.998 9.013  3.078  0.613  HAM1 KGW 55 
KGW HAM2 HAM2 H 0 0 N N N -8.366  8.705  -11.979 7.638  3.420  -0.464 HAM2 KGW 56 
KGW HAM3 HAM3 H 0 0 N N N -7.021  9.871  -11.738 7.391  3.347  1.297  HAM3 KGW 57 
# 
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 
KGW CBC CBE  SING N N 1  
KGW CBC NBB  SING N N 2  
KGW CBE OBG  SING N N 3  
KGW OBG CBF  SING N N 4  
KGW CBF CBD  SING N N 5  
KGW CBD NBB  SING N N 6  
KGW NBB CBA  SING N N 7  
KGW CBA CAY  SING Y N 8  
KGW CBA CAX  DOUB Y N 9  
KGW CAY CAS  DOUB Y N 10 
KGW CAS OAT  SING N N 11 
KGW CAS CAL  SING Y N 12 
KGW OAT CAU  SING N N 13 
KGW CAX CAR  SING Y N 14 
KGW CAR CAL  DOUB Y N 15 
KGW CAL NAH  SING N N 16 
KGW NAH C2   SING N N 17 
KGW C2  N3   SING Y N 18 
KGW C2  N1   DOUB Y N 19 
KGW N3  C4   DOUB Y N 20 
KGW N1  C6   SING Y N 21 
KGW C6  NAQ  DOUB Y N 22 
KGW C4  NAE  SING N N 23 
KGW C4  NAQ  SING Y N 24 
KGW NAE CAJ  SING N N 25 
KGW CAJ CAQ  SING Y N 26 
KGW CAJ CAP  DOUB Y N 27 
KGW CAQ CAW  DOUB Y N 28 
KGW CAW CAZ  SING Y N 29 
KGW CAZ CAV  DOUB Y N 30 
KGW CAV CAP  SING Y N 31 
KGW CAP CAO  SING N N 32 
KGW CAO OAI  DOUB N N 33 
KGW CAO NAN  SING N N 34 
KGW NAN CAM  SING N N 35 
KGW CBC HBC1 SING N N 36 
KGW CBC HBC2 SING N N 37 
KGW CBE HBE1 SING N N 38 
KGW CBE HBE2 SING N N 39 
KGW CBF HBF1 SING N N 40 
KGW CBF HBF2 SING N N 41 
KGW CBD HBD1 SING N N 42 
KGW CBD HBD2 SING N N 43 
KGW CAY HAY  SING N N 44 
KGW CAX HAX  SING N N 45 
KGW CAU HAU1 SING N N 46 
KGW CAU HAU2 SING N N 47 
KGW CAU HAU3 SING N N 48 
KGW CAR HAR  SING N N 49 
KGW NAH HAH  SING N N 50 
KGW C6  H6   SING N N 51 
KGW NAE HAE  SING N N 52 
KGW CAQ HAQ  SING N N 53 
KGW CAW HAW  SING N N 54 
KGW CAZ HAZ  SING N N 55 
KGW CAV HAV  SING N N 56 
KGW NAN HAN  SING N N 57 
KGW CAM HAM1 SING N N 58 
KGW CAM HAM2 SING N N 59 
KGW CAM HAM3 SING N N 60 
# 
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 
KGW SMILES           ACDLabs              12.01 "O=C(NC)c1ccccc1Nc2ncnc(n2)Nc4c(OC)cc(N3CCOCC3)cc4"                                                                                                                             
KGW InChI            InChI                1.03  "InChI=1S/C22H25N7O3/c1-23-20(30)16-5-3-4-6-17(16)26-21-24-14-25-22(28-21)27-18-8-7-15(13-19(18)31-2)29-9-11-32-12-10-29/h3-8,13-14H,9-12H2,1-2H3,(H,23,30)(H2,24,25,26,27,28)" 
KGW InChIKey         InChI                1.03  MMFUMGAALISETK-UHFFFAOYSA-N                                                                                                                                                     
KGW SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1ccccc1Nc2ncnc(Nc3ccc(cc3OC)N4CCOCC4)n2"                                                                                                                               
KGW SMILES           CACTVS               3.385 "CNC(=O)c1ccccc1Nc2ncnc(Nc3ccc(cc3OC)N4CCOCC4)n2"                                                                                                                               
KGW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNC(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(cc3OC)N4CCOCC4"                                                                                                                               
KGW SMILES           "OpenEye OEToolkits" 1.9.2 "CNC(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(cc3OC)N4CCOCC4"                                                                                                                               
# 
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 
KGW "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(4-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}-1,3,5-triazin-2-yl)amino]-N-methylbenzamide" 
KGW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[4-[(2-methoxy-4-morpholin-4-yl-phenyl)amino]-1,3,5-triazin-2-yl]amino]-N-methyl-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 
KGW "Create component"  2013-06-05 EBI  
KGW "Initial release"   2013-07-24 RCSB 
KGW "Modify descriptor" 2014-09-05 RCSB 
# 
