data_EA0
#

_chem_comp.id                                   EA0
_chem_comp.name                                 "2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H17 Cl N6 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                   2020-11-27
_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                       324.766
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EA0
_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       6LEV
_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
EA0  CAI  C1   C   0  1  N  N  N  -1.296  28.800   -8.341   2.907   1.932  -1.279  CAI  EA0   1  
EA0  CAE  C2   C   0  1  N  N  N  -0.002  28.311   -8.922   3.815   1.183  -0.301  CAE  EA0   2  
EA0  CAJ  C3   C   0  1  N  N  N   0.188  29.241  -10.117   4.532   2.184   0.607  CAJ  EA0   3  
EA0  NAD  N1   N   0  1  N  N  N  -0.124  26.957   -9.446   4.803   0.396  -1.048  NAD  EA0   4  
EA0  CAC  C4   C   0  1  N  N  N   0.237  25.874   -8.724   5.225  -0.748  -0.580  CAC  EA0   5  
EA0  NAH  N2   N   0  1  N  N  N  -0.034  24.707   -9.252   6.189  -1.444  -1.282  NAH  EA0   6  
EA0  NAB  N3   N   0  1  N  N  N   0.806  26.024   -7.526   4.750  -1.268   0.564  NAB  EA0   7  
EA0  CAA  C5   C   0  1  N  N  N   1.006  27.236   -7.015   3.664  -0.779   1.133  CAA  EA0   8  
EA0  NAG  N4   N   0  1  N  N  N   1.636  27.183   -5.880   3.200  -1.293   2.311  NAG  EA0   9  
EA0  NAF  N5   N   0  1  N  N  N   0.884  28.386   -7.742   3.011   0.261   0.515  NAF  EA0  10  
EA0  OAK  O1   O   0  1  N  N  N   0.842  30.182   -6.922   1.613   0.437   0.660  OAK  EA0  11  
EA0  CAL  C6   C   0  1  N  N  N   1.059  31.464   -7.604   0.836  -0.241  -0.330  CAL  EA0  12  
EA0  CAM  C7   C   0  1  N  N  N   2.331  32.035   -7.049  -0.628   0.015  -0.081  CAM  EA0  13  
EA0  OAV  O2   O   0  1  N  N  N   2.572  33.234   -7.072  -0.972   0.710   0.852  OAV  EA0  14  
EA0  NAN  N6   N   0  1  N  N  N   3.074  31.044   -6.567  -1.555  -0.528  -0.895  NAN  EA0  15  
EA0  CAO  C8   C   0  1  Y  N  N   4.292  31.092   -6.040  -2.916  -0.371  -0.608  CAO  EA0  16  
EA0  CAP  C9   C   0  1  Y  N  N   5.432  31.256   -6.846  -3.808  -1.398  -0.888  CAP  EA0  17  
EA0  CAQ  C10  C   0  1  Y  N  N   6.704  31.195   -6.270  -5.151  -1.240  -0.605  CAQ  EA0  18  
EA0  CAR  C11  C   0  1  Y  N  N   6.816  30.929   -4.900  -5.607  -0.061  -0.042  CAR  EA0  19  
EA0  CL   CL1  CL  0  0  N  N  N   8.343  30.831   -4.154  -7.295   0.134   0.313  CL   EA0  20  
EA0  CAS  C12  C   0  1  Y  N  N   5.681  30.726   -4.108  -4.719   0.964   0.238  CAS  EA0  21  
EA0  CAT  C13  C   0  1  Y  N  N   4.416  30.791   -4.681  -3.375   0.809  -0.038  CAT  EA0  22  
EA0  H1   H1   H   0  1  N  N  N  -1.551  28.200   -7.455   2.162   2.499  -0.720  H1   EA0  23  
EA0  H2   H2   H   0  1  N  N  N  -1.192  29.856   -8.051   3.506   2.614  -1.882  H2   EA0  24  
EA0  H3   H3   H   0  1  N  N  N  -2.094  28.703   -9.091   2.405   1.216  -1.930  H3   EA0  25  
EA0  H4   H4   H   0  1  N  N  N   0.285  30.278   -9.763   3.795   2.759   1.167  H4   EA0  26  
EA0  H5   H5   H   0  1  N  N  N   1.098  28.954  -10.664   5.178   1.647   1.301  H5   EA0  27  
EA0  H6   H6   H   0  1  N  N  N  -0.682  29.161  -10.785   5.134   2.859  -0.001  H6   EA0  28  
EA0  H7   H7   H   0  1  N  N  N  -0.485  24.654  -10.143   6.542  -1.082  -2.110  H7   EA0  29  
EA0  H8   H8   H   0  1  N  N  N   0.210  23.869   -8.764   6.513  -2.295  -0.948  H8   EA0  30  
EA0  H9   H9   H   0  1  N  N  N   1.906  26.299   -5.499   3.670  -2.027   2.738  H9   EA0  31  
EA0  H10  H10  H   0  1  N  N  N   1.851  28.026   -5.387   2.401  -0.925   2.719  H10  EA0  32  
EA0  H11  H11  H   0  1  N  N  N   0.219  32.146   -7.406   1.107   0.127  -1.319  H11  EA0  33  
EA0  H12  H12  H   0  1  N  N  N   1.155  31.306   -8.688   1.033  -1.312  -0.274  H12  EA0  34  
EA0  H13  H13  H   0  1  N  N  N   2.658  30.136   -6.607  -1.278  -1.028  -1.679  H13  EA0  35  
EA0  H14  H14  H   0  1  N  N  N   5.325  31.429   -7.907  -3.453  -2.318  -1.328  H14  EA0  36  
EA0  H15  H15  H   0  1  N  N  N   7.587  31.351   -6.872  -5.845  -2.038  -0.822  H15  EA0  37  
EA0  H16  H16  H   0  1  N  N  N   5.787  30.519   -3.053  -5.078   1.883   0.677  H16  EA0  38  
EA0  H17  H17  H   0  1  N  N  N   3.536  30.610   -4.081  -2.682   1.607   0.185  H17  EA0  39  
#   #
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
EA0  CAJ  CAE  SING  N  N   1  
EA0  NAD  CAE  SING  N  N   2  
EA0  NAD  CAC  DOUB  N  N   3  
EA0  NAH  CAC  SING  N  N   4  
EA0  CAE  CAI  SING  N  N   5  
EA0  CAE  NAF  SING  N  N   6  
EA0  CAC  NAB  SING  N  N   7  
EA0  NAF  CAA  SING  N  N   8  
EA0  CAL  CAM  SING  N  N   9  
EA0  CAL  OAK  SING  N  N  10  
EA0  NAB  CAA  DOUB  N  N  11  
EA0  OAV  CAM  DOUB  N  N  12  
EA0  CAM  NAN  SING  N  N  13  
EA0  CAA  NAG  SING  N  N  14  
EA0  CAP  CAQ  DOUB  Y  N  15  
EA0  CAP  CAO  SING  Y  N  16  
EA0  NAN  CAO  SING  N  N  17  
EA0  CAQ  CAR  SING  Y  N  18  
EA0  CAO  CAT  DOUB  Y  N  19  
EA0  CAR  CL   SING  N  N  20  
EA0  CAR  CAS  DOUB  Y  N  21  
EA0  CAT  CAS  SING  Y  N  22  
EA0  OAK  NAF  SING  N  N  23  
EA0  CAI  H1   SING  N  N  24  
EA0  CAI  H2   SING  N  N  25  
EA0  CAI  H3   SING  N  N  26  
EA0  CAJ  H4   SING  N  N  27  
EA0  CAJ  H5   SING  N  N  28  
EA0  CAJ  H6   SING  N  N  29  
EA0  NAH  H7   SING  N  N  30  
EA0  NAH  H8   SING  N  N  31  
EA0  NAG  H9   SING  N  N  32  
EA0  NAG  H10  SING  N  N  33  
EA0  CAL  H11  SING  N  N  34  
EA0  CAL  H12  SING  N  N  35  
EA0  NAN  H13  SING  N  N  36  
EA0  CAP  H14  SING  N  N  37  
EA0  CAQ  H15  SING  N  N  38  
EA0  CAS  H16  SING  N  N  39  
EA0  CAT  H17  SING  N  N  40  
#   #
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
EA0  InChI             InChI                 1.03   "InChI=1S/C13H17ClN6O2/c1-13(2)19-11(15)18-12(16)20(13)22-7-10(21)17-9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3,(H,17,21)(H4,15,16,18,19)"  
EA0  InChIKey          InChI                 1.03   NFSDKWLTDMRPDV-UHFFFAOYSA-N  
EA0  SMILES_CANONICAL  CACTVS                3.385  "CC1(C)N=C(N)N=C(N)N1OCC(=O)Nc2ccc(Cl)cc2"  
EA0  SMILES            CACTVS                3.385  "CC1(C)N=C(N)N=C(N)N1OCC(=O)Nc2ccc(Cl)cc2"  
EA0  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1(N=C(N=C(N1OCC(=O)Nc2ccc(cc2)Cl)N)N)C"  
EA0  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(N=C(N=C(N1OCC(=O)Nc2ccc(cc2)Cl)N)N)C"  
#
_pdbx_chem_comp_identifier.comp_id          EA0
_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       "2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-~{N}-(4-chlorophenyl)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
EA0  "Create component"  2019-11-28  PDBJ  
EA0  "Initial release"   2020-12-02  RCSB  
##
