data_KRD
#

_chem_comp.id                                   KRD
_chem_comp.name                                 "2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H18 Cl N5 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-09
_chem_comp.pdbx_modified_date                   2019-05-03
_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                       367.832
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KRD
_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       6NJH
_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
KRD  CL   CL1  CL  0  0  N  N  N   1.420  -17.637  52.715   0.133   4.401   0.164  CL   KRD   1  
KRD  C17  C1   C   0  1  Y  N  N   2.327  -16.142  52.945   1.541   3.390   0.057  C17  KRD   2  
KRD  C16  C2   C   0  1  Y  N  N   2.182  -15.445  54.097   2.793   3.962  -0.086  C16  KRD   3  
KRD  C15  C3   C   0  1  Y  N  N   2.923  -14.296  54.272   3.919   3.162  -0.172  C15  KRD   4  
KRD  C14  C4   C   0  1  Y  N  N   3.804  -13.858  53.315   3.799   1.788  -0.115  C14  KRD   5  
KRD  C18  C5   C   0  1  Y  N  N   3.187  -15.683  51.955   1.410   2.016   0.121  C18  KRD   6  
KRD  C13  C6   C   0  1  Y  N  N   3.899  -14.529  52.152   2.540   1.206   0.029  C13  KRD   7  
KRD  C3   C7   C   0  1  Y  N  N   4.871  -14.099  51.135   2.406  -0.269   0.097  C3   KRD   8  
KRD  N    N1   N   0  1  Y  N  N   6.216  -13.936  51.518   3.487  -1.041   0.009  N    KRD   9  
KRD  N1   N2   N   0  1  Y  N  N   4.462  -13.977  49.854   1.207  -0.822   0.251  N1   KRD  10  
KRD  C4   C8   C   0  1  Y  N  N   5.399  -13.674  48.949   1.093  -2.144   0.317  C4   KRD  11  
KRD  N2   N3   N   0  1  Y  N  N   6.648  -13.474  49.322   2.178  -2.909   0.228  N2   KRD  12  
KRD  C2   C9   C   0  1  Y  N  N   7.088  -13.582  50.572   3.368  -2.356   0.069  C2   KRD  13  
KRD  C1   C10  C   0  1  N  N  N   8.592  -13.423  50.811   4.594  -3.227  -0.032  C1   KRD  14  
KRD  C    C11  C   0  1  N  N  N   8.942  -12.855  52.138   4.847  -3.584  -1.497  C    KRD  15  
KRD  N3   N4   N   0  1  N  N  N   5.105  -13.446  47.665  -0.150  -2.723   0.483  N3   KRD  16  
KRD  C5   C12  C   0  1  Y  N  N   3.880  -13.103  47.249  -1.300  -1.929   0.459  C5   KRD  17  
KRD  C10  C13  C   0  1  Y  N  N   2.720  -13.724  47.705  -1.391  -0.862  -0.426  C10  KRD  18  
KRD  C9   C14  C   0  1  Y  N  N   1.490  -13.232  47.295  -2.529  -0.080  -0.447  C9   KRD  19  
KRD  C8   C15  C   0  1  Y  N  N   1.415  -12.171  46.427  -3.577  -0.357   0.411  C8   KRD  20  
KRD  C7   C16  C   0  1  Y  N  N   2.551  -11.593  45.974  -3.490  -1.418   1.293  C7   KRD  21  
KRD  C6   C17  C   0  1  Y  N  N   3.791  -12.051  46.397  -2.357  -2.209   1.316  C6   KRD  22  
KRD  C11  C18  C   0  1  N  N  N   0.073  -11.679  45.942  -4.817   0.499   0.385  C11  KRD  23  
KRD  C12  C19  C   0  1  N  N  N  -0.277  -10.395  46.635  -5.803  -0.075  -0.600  C12  KRD  24  
KRD  O    O1   O   0  1  N  N  N   0.176   -9.316  46.216  -5.526  -1.079  -1.220  O    KRD  25  
KRD  N4   N5   N   0  1  N  N  N  -1.093  -10.530  47.716  -6.992   0.529  -0.792  N4   KRD  26  
KRD  H1   H1   H   0  1  N  N  N   1.500  -15.783  54.863   2.892   5.036  -0.131  H1   KRD  27  
KRD  H2   H2   H   0  1  N  N  N   2.808  -13.727  55.183   4.893   3.613  -0.283  H2   KRD  28  
KRD  H3   H3   H   0  1  N  N  N   4.414  -12.985  53.493   4.678   1.165  -0.183  H3   KRD  29  
KRD  H4   H4   H   0  1  N  N  N   3.294  -16.234  51.033   0.432   1.571   0.233  H4   KRD  30  
KRD  H5   H5   H   0  1  N  N  N   9.061  -14.414  50.726   5.455  -2.689   0.365  H5   KRD  31  
KRD  H6   H6   H   0  1  N  N  N   8.996  -12.758  50.034   4.439  -4.140   0.544  H6   KRD  32  
KRD  H7   H7   H   0  1  N  N  N  10.036  -12.775  52.226   3.986  -4.122  -1.894  H7   KRD  33  
KRD  H8   H8   H   0  1  N  N  N   8.492  -11.856  52.239   5.001  -2.671  -2.072  H8   KRD  34  
KRD  H9   H9   H   0  1  N  N  N   8.557  -13.513  52.931   5.733  -4.214  -1.570  H9   KRD  35  
KRD  H10  H10  H   0  1  N  N  N   5.833  -13.536  46.985  -0.225  -3.681   0.617  H10  KRD  36  
KRD  H11  H11  H   0  1  N  N  N   2.777  -14.575  48.367  -0.573  -0.645  -1.097  H11  KRD  37  
KRD  H12  H12  H   0  1  N  N  N   0.582  -13.688  47.662  -2.600   0.750  -1.135  H12  KRD  38  
KRD  H13  H13  H   0  1  N  N  N   2.493  -10.769  45.278  -4.312  -1.635   1.959  H13  KRD  39  
KRD  H14  H14  H   0  1  N  N  N   4.690  -11.567  46.046  -2.290  -3.037   2.005  H14  KRD  40  
KRD  H15  H15  H   0  1  N  N  N   0.117  -11.508  44.856  -5.266   0.519   1.378  H15  KRD  41  
KRD  H16  H16  H   0  1  N  N  N  -0.695  -12.435  46.163  -4.552   1.513   0.086  H16  KRD  42  
KRD  H17  H17  H   0  1  N  N  N  -1.370   -9.723  48.237  -7.214   1.333  -0.297  H17  KRD  43  
KRD  H18  H18  H   0  1  N  N  N  -1.415  -11.436  47.989  -7.627   0.160  -1.426  H18  KRD  44  
#   #
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
KRD  C11  C8   SING  N  N   1  
KRD  C11  C12  SING  N  N   2  
KRD  C7   C6   DOUB  Y  N   3  
KRD  C7   C8   SING  Y  N   4  
KRD  O    C12  DOUB  N  N   5  
KRD  C6   C5   SING  Y  N   6  
KRD  C8   C9   DOUB  Y  N   7  
KRD  C12  N4   SING  N  N   8  
KRD  C5   N3   SING  N  N   9  
KRD  C5   C10  DOUB  Y  N  10  
KRD  C9   C10  SING  Y  N  11  
KRD  N3   C4   SING  N  N  12  
KRD  C4   N2   DOUB  Y  N  13  
KRD  C4   N1   SING  Y  N  14  
KRD  N2   C2   SING  Y  N  15  
KRD  N1   C3   DOUB  Y  N  16  
KRD  C2   C1   SING  N  N  17  
KRD  C2   N    DOUB  Y  N  18  
KRD  C1   C    SING  N  N  19  
KRD  C3   N    SING  Y  N  20  
KRD  C3   C13  SING  N  N  21  
KRD  C18  C13  DOUB  Y  N  22  
KRD  C18  C17  SING  Y  N  23  
KRD  C13  C14  SING  Y  N  24  
KRD  CL   C17  SING  N  N  25  
KRD  C17  C16  DOUB  Y  N  26  
KRD  C14  C15  DOUB  Y  N  27  
KRD  C16  C15  SING  Y  N  28  
KRD  C16  H1   SING  N  N  29  
KRD  C15  H2   SING  N  N  30  
KRD  C14  H3   SING  N  N  31  
KRD  C18  H4   SING  N  N  32  
KRD  C1   H5   SING  N  N  33  
KRD  C1   H6   SING  N  N  34  
KRD  C    H7   SING  N  N  35  
KRD  C    H8   SING  N  N  36  
KRD  C    H9   SING  N  N  37  
KRD  N3   H10  SING  N  N  38  
KRD  C10  H11  SING  N  N  39  
KRD  C9   H12  SING  N  N  40  
KRD  C7   H13  SING  N  N  41  
KRD  C6   H14  SING  N  N  42  
KRD  C11  H15  SING  N  N  43  
KRD  C11  H16  SING  N  N  44  
KRD  N4   H17  SING  N  N  45  
KRD  N4   H18  SING  N  N  46  
#   #
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
KRD  SMILES            ACDLabs               12.01  "Clc1cccc(c1)c2nc(nc(n2)Nc3ccc(cc3)CC(N)=O)CC"  
KRD  InChI             InChI                 1.03   "InChI=1S/C19H18ClN5O/c1-2-17-23-18(13-4-3-5-14(20)11-13)25-19(24-17)22-15-8-6-12(7-9-15)10-16(21)26/h3-9,11H,2,10H2,1H3,(H2,21,26)(H,22,23,24,25)"  
KRD  InChIKey          InChI                 1.03   GVEYRZKCFLDNIU-UHFFFAOYSA-N  
KRD  SMILES_CANONICAL  CACTVS                3.385  "CCc1nc(Nc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(Cl)c3"  
KRD  SMILES            CACTVS                3.385  "CCc1nc(Nc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(Cl)c3"  
KRD  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCc1nc(nc(n1)Nc2ccc(cc2)CC(=O)N)c3cccc(c3)Cl"  
KRD  SMILES            "OpenEye OEToolkits"  2.0.6  "CCc1nc(nc(n1)Nc2ccc(cc2)CC(=O)N)c3cccc(c3)Cl"  
#   #
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
KRD  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide"  
KRD  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KRD  "Create component"  2019-01-09  RCSB  
KRD  "Initial release"   2019-05-08  RCSB  
##
