data_EA6
#

_chem_comp.id                                   EA6
_chem_comp.name                                 "1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H19 Cl F N5 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-11-28
_chem_comp.pdbx_modified_date                   2020-11-06
_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                       343.784
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EA6
_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       6LEX
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
EA6  C4   C1   C   0  1  N  N  N   1.301  4.715  55.552  -6.251   0.049  -0.195  C4   EA6   1  
EA6  C14  C2   C   0  1  Y  N  N  -4.767  6.497  61.030   4.857  -0.715  -0.027  C14  EA6   2  
EA6  C5   C3   C   0  1  N  N  N   1.590  3.876  57.686  -4.203   0.230  -1.265  C5   EA6   3  
EA6  C6   C4   C   0  1  N  N  N  -0.406  3.664  60.088  -1.212   0.028  -0.066  C6   EA6   4  
EA6  C11  C5   C   0  1  Y  N  N  -3.816  8.942  61.806   4.875   2.054   0.051  C11  EA6   5  
EA6  C7   C6   C   0  1  N  N  N  -0.785  4.031  61.532   0.064  -0.816  -0.077  C7   EA6   6  
EA6  C8   C7   C   0  1  N  N  N  -1.317  5.440  61.718   1.285   0.106  -0.039  C8   EA6   7  
EA6  C9   C8   C   0  1  Y  N  N  -3.431  6.595  61.411   3.660  -0.012  -0.019  C9   EA6   8  
EA6  C10  C9   C   0  1  Y  N  N  -2.970  7.836  61.815   3.672   1.374   0.020  C10  EA6   9  
EA6  C12  C10  C   0  1  Y  N  N  -5.117  8.780  61.436   6.068   1.352   0.042  C12  EA6  10  
EA6  C13  C11  C   0  1  Y  N  N  -5.626  7.567  61.065   6.059  -0.032   0.003  C13  EA6  11  
EA6  N1   N1   N   0  1  N  N  N   0.372  5.620  55.919  -5.710  -0.042   0.990  N1   EA6  12  
EA6  N2   N2   N   0  1  N  N  N   1.671  4.663  54.282  -7.615  -0.118  -0.323  N2   EA6  13  
EA6  C3   C12  C   0  1  N  N  N   0.773  7.171  57.779  -4.019   1.652   1.519  C3   EA6  14  
EA6  N3   N3   N   0  1  N  N  N   1.909  3.819  56.375  -5.520   0.308  -1.293  N3   EA6  15  
EA6  C1   C13  C   0  1  N  N  N  -1.340  5.918  57.752  -3.742  -0.712   2.289  C1   EA6  16  
EA6  C2   C14  C   0  1  N  N  N   0.136  5.851  57.384  -4.271   0.184   1.168  C2   EA6  17  
EA6  N4   N4   N   0  1  N  N  N   2.170  3.066  58.551  -3.462   0.519  -2.377  N4   EA6  18  
EA6  N5   N5   N   0  1  N  N  N   0.731  4.779  58.183  -3.592  -0.148  -0.094  N5   EA6  19  
EA6  O1   O1   O   0  1  N  N  N   0.465  4.724  59.545  -2.352  -0.833  -0.101  O1   EA6  20  
EA6  O2   O2   O   0  1  N  N  N  -2.720  5.426  61.431   2.477  -0.682  -0.050  O2   EA6  21  
EA6  F1   F1   F   0  1  N  N  N  -5.976  9.831  61.465   7.243   2.018   0.072  F1   EA6  22  
EA6  CL1  CL1  CL  0  0  N  N  N  -5.433  4.973  60.570   4.845  -2.451  -0.069  CL1  EA6  23  
EA6  H1   H1   H   0  1  N  N  N  -1.316  3.582  59.476  -1.241   0.631   0.841  H1   EA6  24  
EA6  H2   H2   H   0  1  N  N  N   0.130  2.703  60.078  -1.223   0.682  -0.938  H2   EA6  25  
EA6  H3   H3   H   0  1  N  N  N  -3.445  9.916  62.089   4.884   3.133   0.081  H3   EA6  26  
EA6  H4   H4   H   0  1  N  N  N  -1.559  3.327  61.871   0.075  -1.470   0.795  H4   EA6  27  
EA6  H5   H5   H   0  1  N  N  N   0.112  3.920  62.159   0.093  -1.419  -0.984  H5   EA6  28  
EA6  H6   H6   H   0  1  N  N  N  -0.802  6.127  61.030   1.274   0.760  -0.911  H6   EA6  29  
EA6  H7   H7   H   0  1  N  N  N  -1.152  5.767  62.755   1.257   0.709   0.868  H7   EA6  30  
EA6  H8   H8   H   0  1  N  N  N  -1.946  7.947  62.140   2.741   1.922   0.027  H8   EA6  31  
EA6  H9   H9   H   0  1  N  N  N  -6.669  7.454  60.808   6.990  -0.578  -0.003  H9   EA6  32  
EA6  H10  H10  H   0  1  N  N  N   1.263  5.288  53.616  -8.157  -0.301   0.460  H10  EA6  33  
EA6  H11  H11  H   0  1  N  N  N   2.359  3.999  53.988  -8.032  -0.052  -1.197  H11  EA6  34  
EA6  H12  H12  H   0  1  N  N  N   0.607  7.352  58.851  -4.541   1.899   2.444  H12  EA6  35  
EA6  H13  H13  H   0  1  N  N  N   1.854  7.132  57.577  -2.950   1.816   1.650  H13  EA6  36  
EA6  H14  H14  H   0  1  N  N  N   0.320  7.986  57.195  -4.388   2.287   0.713  H14  EA6  37  
EA6  H15  H15  H   0  1  N  N  N  -1.441  6.088  58.834  -3.914  -1.757   2.031  H15  EA6  38  
EA6  H16  H16  H   0  1  N  N  N  -1.817  6.744  57.205  -2.673  -0.541   2.418  H16  EA6  39  
EA6  H17  H17  H   0  1  N  N  N  -1.828  4.970  57.483  -4.262  -0.477   3.218  H17  EA6  40  
EA6  H18  H18  H   0  1  N  N  N   2.851  2.404  58.237  -2.495   0.458  -2.345  H18  EA6  41  
EA6  H19  H19  H   0  1  N  N  N   1.929  3.114  59.520  -3.905   0.784  -3.199  H19  EA6  42  
#   #
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
EA6  N2   C4   SING  N  N   1  
EA6  C4   N1   DOUB  N  N   2  
EA6  C4   N3   SING  N  N   3  
EA6  N1   C2   SING  N  N   4  
EA6  N3   C5   DOUB  N  N   5  
EA6  C2   C1   SING  N  N   6  
EA6  C2   C3   SING  N  N   7  
EA6  C2   N5   SING  N  N   8  
EA6  C5   N5   SING  N  N   9  
EA6  C5   N4   SING  N  N  10  
EA6  N5   O1   SING  N  N  11  
EA6  O1   C6   SING  N  N  12  
EA6  C6   C7   SING  N  N  13  
EA6  CL1  C14  SING  N  N  14  
EA6  C14  C13  DOUB  Y  N  15  
EA6  C14  C9   SING  Y  N  16  
EA6  C13  C12  SING  Y  N  17  
EA6  C9   O2   SING  N  N  18  
EA6  C9   C10  DOUB  Y  N  19  
EA6  O2   C8   SING  N  N  20  
EA6  C12  F1   SING  N  N  21  
EA6  C12  C11  DOUB  Y  N  22  
EA6  C7   C8   SING  N  N  23  
EA6  C11  C10  SING  Y  N  24  
EA6  C6   H1   SING  N  N  25  
EA6  C6   H2   SING  N  N  26  
EA6  C11  H3   SING  N  N  27  
EA6  C7   H4   SING  N  N  28  
EA6  C7   H5   SING  N  N  29  
EA6  C8   H6   SING  N  N  30  
EA6  C8   H7   SING  N  N  31  
EA6  C10  H8   SING  N  N  32  
EA6  C13  H9   SING  N  N  33  
EA6  N2   H10  SING  N  N  34  
EA6  N2   H11  SING  N  N  35  
EA6  C3   H12  SING  N  N  36  
EA6  C3   H13  SING  N  N  37  
EA6  C3   H14  SING  N  N  38  
EA6  C1   H15  SING  N  N  39  
EA6  C1   H16  SING  N  N  40  
EA6  C1   H17  SING  N  N  41  
EA6  N4   H18  SING  N  N  42  
EA6  N4   H19  SING  N  N  43  
#   #
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
EA6  InChI             InChI                 1.03   "InChI=1S/C14H19ClFN5O2/c1-14(2)20-12(17)19-13(18)21(14)23-7-3-6-22-11-5-4-9(16)8-10(11)15/h4-5,8H,3,6-7H2,1-2H3,(H4,17,18,19,20)"  
EA6  InChIKey          InChI                 1.03   LWMCHYYYRYHTJY-UHFFFAOYSA-N  
EA6  SMILES_CANONICAL  CACTVS                3.385  "CC1(C)N=C(N)N=C(N)N1OCCCOc2ccc(F)cc2Cl"  
EA6  SMILES            CACTVS                3.385  "CC1(C)N=C(N)N=C(N)N1OCCCOc2ccc(F)cc2Cl"  
EA6  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1(N=C(N=C(N1OCCCOc2ccc(cc2Cl)F)N)N)C"  
EA6  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(N=C(N=C(N1OCCCOc2ccc(cc2Cl)F)N)N)C"  
#
_pdbx_chem_comp_identifier.comp_id          EA6
_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       "1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-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
EA6  "Create component"  2019-11-28  PDBJ  
EA6  "Initial release"   2020-11-11  RCSB  
##
