data_KR4
#

_chem_comp.id                                   KR4
_chem_comp.name                                 "2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H19 Cl N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-08
_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                       354.833
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KR4
_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       6NJI
_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
KR4  C4   C1   C   0  1  Y  N  N  -20.078  -15.056   99.932  -1.035  -2.138   0.063  C4   KR4   1  
KR4  C5   C2   C   0  1  Y  N  N  -21.222  -14.483   97.961   1.363  -2.104  -0.152  C5   KR4   2  
KR4  C6   C3   C   0  1  Y  N  N  -21.335  -13.317   97.234   1.551  -0.974   0.633  C6   KR4   3  
KR4  C7   C4   C   0  1  Y  N  N  -22.535  -12.947   96.608   2.741  -0.278   0.565  C7   KR4   4  
KR4  C8   C5   C   0  1  Y  N  N  -23.682  -13.739   96.740   3.745  -0.704  -0.285  C8   KR4   5  
KR4  C10  C6   C   0  1  Y  N  N  -22.384  -15.225   98.146   2.374  -2.530  -1.004  C10  KR4   6  
KR4  C9   C7   C   0  1  Y  N  N  -23.588  -14.857   97.532   3.562  -1.828  -1.068  C9   KR4   7  
KR4  C12  C8   C   0  1  N  N  N  -25.684  -12.124   96.640   6.025  -0.505   0.671  C12  KR4   8  
KR4  C11  C9   C   0  1  N  N  N  -25.007  -13.392   96.061   5.043   0.059  -0.358  C11  KR4   9  
KR4  C18  C10  C   0  1  Y  N  N  -22.821  -17.286  102.386  -1.062   2.036  -0.090  C18  KR4  10  
KR4  C3   C11  C   0  1  Y  N  N  -21.029  -15.647  102.012  -2.210  -0.164   0.149  C3   KR4  11  
KR4  C2   C12  C   0  1  Y  N  N  -18.822  -14.975  101.949  -3.311  -2.169   0.375  C2   KR4  12  
KR4  C1   C13  C   0  1  N  N  N  -17.457  -14.725  102.554  -4.590  -2.940   0.579  C1   KR4  13  
KR4  CL   CL1  CL  0  0  N  N  N  -24.695  -19.283  102.553   0.371   4.313  -0.372  CL   KR4  14  
KR4  C17  C14  C   0  1  Y  N  N  -23.913  -17.766  103.111  -1.097   3.416  -0.138  C17  KR4  15  
KR4  C16  C15  C   0  1  Y  N  N  -24.370  -17.097  104.238  -2.300   4.085   0.001  C16  KR4  16  
KR4  C15  C16  C   0  1  Y  N  N  -23.759  -15.928  104.635  -3.474   3.376   0.189  C15  KR4  17  
KR4  C14  C17  C   0  1  Y  N  N  -22.659  -15.450  103.914  -3.450   1.998   0.237  C14  KR4  18  
KR4  C13  C18  C   0  1  Y  N  N  -22.199  -16.137  102.803  -2.241   1.318   0.098  C13  KR4  19  
KR4  N    N1   N   0  1  Y  N  N  -19.876  -15.429  102.684  -3.338  -0.848   0.329  N    KR4  20  
KR4  N1   N2   N   0  1  Y  N  N  -21.160  -15.447  100.649  -1.057  -0.810   0.016  N1   KR4  21  
KR4  N2   N3   N   0  1  Y  N  N  -18.949  -14.777  100.606  -2.166  -2.815   0.243  N2   KR4  22  
KR4  C    C19  C   0  1  N  N  N  -17.438  -13.935  103.816  -5.218  -3.254  -0.780  C    KR4  23  
KR4  N3   N4   N   0  1  N  N  N  -20.074  -14.708   98.621   0.161  -2.815  -0.081  N3   KR4  24  
KR4  O    O1   O   0  1  N  N  N  -24.989  -10.885   96.274   7.255   0.219   0.602  O    KR4  25  
KR4  H1   H1   H   0  1  N  N  N  -20.475  -12.670   97.144   0.766  -0.641   1.297  H1   KR4  26  
KR4  H2   H2   H   0  1  N  N  N  -22.574  -12.043   96.019   2.888   0.601   1.176  H2   KR4  27  
KR4  H3   H3   H   0  1  N  N  N  -22.357  -16.102   98.776   2.232  -3.411  -1.613  H3   KR4  28  
KR4  H4   H4   H   0  1  N  N  N  -24.465  -15.468   97.685   4.348  -2.158  -1.731  H4   KR4  29  
KR4  H5   H5   H   0  1  N  N  N  -26.715  -12.073   96.260   5.601  -0.405   1.671  H5   KR4  30  
KR4  H6   H6   H   0  1  N  N  N  -25.701  -12.206   97.737   6.210  -1.557   0.458  H6   KR4  31  
KR4  H7   H7   H   0  1  N  N  N  -25.695  -14.241   96.185   5.467  -0.040  -1.357  H7   KR4  32  
KR4  H8   H8   H   0  1  N  N  N  -24.817  -13.227   94.990   4.858   1.112  -0.144  H8   KR4  33  
KR4  H9   H9   H   0  1  N  N  N  -22.471  -17.812  101.510  -0.123   1.514  -0.203  H9   KR4  34  
KR4  H10  H10  H   0  1  N  N  N  -16.997  -15.702  102.762  -4.373  -3.870   1.103  H10  KR4  35  
KR4  H11  H11  H   0  1  N  N  N  -16.853  -14.186  101.810  -5.284  -2.342   1.170  H11  KR4  36  
KR4  H12  H12  H   0  1  N  N  N  -25.202  -17.492  104.802  -2.324   5.164  -0.037  H12  KR4  37  
KR4  H13  H13  H   0  1  N  N  N  -24.125  -15.386  105.494  -4.410   3.904   0.297  H13  KR4  38  
KR4  H14  H14  H   0  1  N  N  N  -22.166  -14.541  104.226  -4.367   1.446   0.384  H14  KR4  39  
KR4  H15  H15  H   0  1  N  N  N  -16.400  -13.818  104.160  -6.143  -3.812  -0.633  H15  KR4  40  
KR4  H16  H16  H   0  1  N  N  N  -17.878  -12.943  103.634  -5.435  -2.324  -1.305  H16  KR4  41  
KR4  H17  H17  H   0  1  N  N  N  -18.022  -14.460  104.586  -4.524  -3.852  -1.372  H17  KR4  42  
KR4  H18  H18  H   0  1  N  N  N  -19.203  -14.618   98.138   0.166  -3.784  -0.132  H18  KR4  43  
KR4  H19  H19  H   0  1  N  N  N  -25.444  -10.142   96.653   7.926  -0.085   1.229  H19  KR4  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
KR4  C11  C12  SING  N  N   1  
KR4  C11  C8   SING  N  N   2  
KR4  O    C12  SING  N  N   3  
KR4  C7   C8   DOUB  Y  N   4  
KR4  C7   C6   SING  Y  N   5  
KR4  C8   C9   SING  Y  N   6  
KR4  C6   C5   DOUB  Y  N   7  
KR4  C9   C10  DOUB  Y  N   8  
KR4  C5   C10  SING  Y  N   9  
KR4  C5   N3   SING  N  N  10  
KR4  N3   C4   SING  N  N  11  
KR4  C4   N2   DOUB  Y  N  12  
KR4  C4   N1   SING  Y  N  13  
KR4  N2   C2   SING  Y  N  14  
KR4  N1   C3   DOUB  Y  N  15  
KR4  C2   C1   SING  N  N  16  
KR4  C2   N    DOUB  Y  N  17  
KR4  C3   N    SING  Y  N  18  
KR4  C3   C13  SING  N  N  19  
KR4  C18  C13  DOUB  Y  N  20  
KR4  C18  C17  SING  Y  N  21  
KR4  CL   C17  SING  N  N  22  
KR4  C1   C    SING  N  N  23  
KR4  C13  C14  SING  Y  N  24  
KR4  C17  C16  DOUB  Y  N  25  
KR4  C14  C15  DOUB  Y  N  26  
KR4  C16  C15  SING  Y  N  27  
KR4  C6   H1   SING  N  N  28  
KR4  C7   H2   SING  N  N  29  
KR4  C10  H3   SING  N  N  30  
KR4  C9   H4   SING  N  N  31  
KR4  C12  H5   SING  N  N  32  
KR4  C12  H6   SING  N  N  33  
KR4  C11  H7   SING  N  N  34  
KR4  C11  H8   SING  N  N  35  
KR4  C18  H9   SING  N  N  36  
KR4  C1   H10  SING  N  N  37  
KR4  C1   H11  SING  N  N  38  
KR4  C16  H12  SING  N  N  39  
KR4  C15  H13  SING  N  N  40  
KR4  C14  H14  SING  N  N  41  
KR4  C    H15  SING  N  N  42  
KR4  C    H16  SING  N  N  43  
KR4  C    H17  SING  N  N  44  
KR4  N3   H18  SING  N  N  45  
KR4  O    H19  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
KR4  SMILES            ACDLabs               12.01  "c2(nc(CC)nc(c1cc(Cl)ccc1)n2)Nc3ccc(cc3)CCO"  
KR4  InChI             InChI                 1.03   "InChI=1S/C19H19ClN4O/c1-2-17-22-18(14-4-3-5-15(20)12-14)24-19(23-17)21-16-8-6-13(7-9-16)10-11-25/h3-9,12,25H,2,10-11H2,1H3,(H,21,22,23,24)"  
KR4  InChIKey          InChI                 1.03   WKMVCRJLJVVRHA-UHFFFAOYSA-N  
KR4  SMILES_CANONICAL  CACTVS                3.385  "CCc1nc(Nc2ccc(CCO)cc2)nc(n1)c3cccc(Cl)c3"  
KR4  SMILES            CACTVS                3.385  "CCc1nc(Nc2ccc(CCO)cc2)nc(n1)c3cccc(Cl)c3"  
KR4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCc1nc(nc(n1)Nc2ccc(cc2)CCO)c3cccc(c3)Cl"  
KR4  SMILES            "OpenEye OEToolkits"  2.0.6  "CCc1nc(nc(n1)Nc2ccc(cc2)CCO)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
KR4  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol"  
KR4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]ethanol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KR4  "Create component"  2019-01-08  RCSB  
KR4  "Initial release"   2019-05-08  RCSB  
##
