data_WRA
# 
_chem_comp.id                                    WRA 
_chem_comp.name                                  6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 Cl3 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4,6-DIAMINO-1,2-DIHYDRO-2,2-DIMETHYL-1-[(2,4,5-TRICHLOROPHENOXY)PROPYLOXY]-1,3,5-TRIAZINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-02-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        394.684 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WRA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1J3I 
_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 
WRA C1   C1   C  0 1 N N N 29.413 -26.949 7.586  0.211  -1.164 4.786  C1   WRA 1  
WRA N2   N2   N  0 1 N N N 29.034 -25.774 8.403  0.329  -0.993 6.239  N2   WRA 2  
WRA C3   C3   C  0 1 N N N 28.085 -25.834 9.324  0.527  0.192  6.750  C3   WRA 3  
WRA N4   N4   N  0 1 N N N 27.411 -26.985 9.571  0.586  1.296  5.986  N4   WRA 4  
WRA C5   C5   C  0 1 N N N 27.817 -28.177 9.039  0.199  1.269  4.725  C5   WRA 5  
WRA N6   N6   N  0 1 N N N 28.955 -28.232 8.212  -0.293 0.092  4.212  N6   WRA 6  
WRA O7   O7   O  0 1 N N N 29.373 -29.430 7.489  -1.251 0.091  3.170  O7   WRA 7  
WRA C8   C8   C  0 1 N N N 29.519 -30.732 8.228  -0.524 0.072  1.940  C8   WRA 8  
WRA C9   C9   C  0 1 N N N 29.578 -31.867 7.122  -1.506 0.069  0.767  C9   WRA 9  
WRA C10  C10  C  0 1 N N N 30.549 -31.393 5.950  -0.727 0.048  -0.549 C10  WRA 10 
WRA O11  O11  O  0 1 N N N 31.872 -31.028 6.513  -1.644 0.046  -1.645 O11  WRA 11 
WRA C12  C12  C  0 1 Y N N 32.843 -30.637 5.557  -0.898 0.028  -2.782 C12  WRA 12 
WRA C13  C13  C  0 1 Y N N 34.188 -30.300 6.022  -1.522 0.015  -4.022 C13  WRA 13 
WRA C14  C14  C  0 1 Y N N 35.209 -29.866 5.079  -0.761 0.001  -5.177 C14  WRA 14 
WRA C15  C15  C  0 1 Y N N 34.912 -29.754 3.653  0.618  -0.009 -5.096 C15  WRA 15 
WRA C16  C16  C  0 1 Y N N 33.556 -30.099 3.166  1.242  -0.002 -3.860 C16  WRA 16 
WRA C17  C17  C  0 1 Y N N 32.538 -30.538 4.118  0.485  0.016  -2.703 C17  WRA 17 
WRA CM1  CM1  C  0 1 N N N 30.932 -26.978 7.419  1.583  -1.487 4.192  CM1  WRA 18 
WRA CM2  CM2  C  0 1 N N N 28.759 -26.815 6.197  -0.764 -2.300 4.478  CM2  WRA 19 
WRA NH1  NH1  N  0 1 N N N 27.805 -24.764 9.995  0.681  0.314  8.117  NH1  WRA 20 
WRA NH2  NH2  N  0 1 N N N 27.126 -29.251 9.314  0.285  2.388  3.944  NH2  WRA 21 
WRA CL1  CL1  CL 0 0 N N N 34.590 -30.413 7.733  -3.255 0.030  -4.123 CL1  WRA 22 
WRA CL2  CL2  CL 0 0 N N N 36.199 -29.198 2.538  1.571  -0.034 -6.548 CL2  WRA 23 
WRA CL3  CL3  CL 0 0 N N N 33.124 -29.981 1.432  2.975  -0.018 -3.763 CL3  WRA 24 
WRA H81  1H8  H  0 1 N N N 30.387 -30.749 8.927  0.110  0.955  1.880  H81  WRA 25 
WRA H82  2H8  H  0 1 N N N 28.724 -30.899 8.992  0.094  -0.824 1.898  H82  WRA 26 
WRA H91  1H9  H  0 1 N N N 29.870 -32.857 7.543  -2.141 -0.814 0.827  H91  WRA 27 
WRA H92  2H9  H  0 1 N N N 28.566 -32.150 6.748  -2.125 0.965  0.809  H92  WRA 28 
WRA H101 1H10 H  0 0 N N N 30.633 -32.155 5.140  -0.092 0.932  -0.609 H101 WRA 29 
WRA H102 2H10 H  0 0 N N N 30.106 -30.565 5.347  -0.108 -0.847 -0.591 H102 WRA 30 
WRA H14  H14  H  0 1 N N N 36.218 -29.619 5.448  -1.246 -0.003 -6.142 H14  WRA 31 
WRA H17  H17  H  0 1 N N N 31.531 -30.796 3.747  0.972  0.022  -1.739 H17  WRA 32 
WRA H11  1H1  H  0 1 N N N 31.217 -27.862 6.803  1.959  -2.413 4.627  H11  WRA 33 
WRA H12  2H1  H  0 1 N N N 31.329 -26.024 6.998  1.493  -1.603 3.112  H12  WRA 34 
WRA H13  3H1  H  0 1 N N N 31.465 -26.953 8.397  2.276  -0.675 4.413  H13  WRA 35 
WRA H21  1H2  H  0 1 N N N 29.044 -27.699 5.581  -0.391 -3.228 4.913  H21  WRA 36 
WRA H22  2H2  H  0 1 N N N 27.654 -26.675 6.256  -1.740 -2.066 4.903  H22  WRA 37 
WRA H23  3H2  H  0 1 N N N 29.009 -25.849 5.698  -0.857 -2.417 3.398  H23  WRA 38 
WRA HH11 1HH1 H  0 0 N N N 27.073 -24.810 10.704 0.828  1.188  8.512  HH11 WRA 39 
WRA HH12 2HH1 H  0 0 N N N 27.585 -24.012 9.341  0.641  -0.472 8.682  HH12 WRA 40 
WRA HH21 1HH2 H  0 0 N N N 27.428 -30.140 8.917  0.635  3.213  4.316  HH21 WRA 41 
WRA HH22 2HH2 H  0 0 N N N 26.150 -29.090 9.061  -0.002 2.357  3.018  HH22 WRA 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 
WRA C1  N2   SING N N 1  
WRA C1  N6   SING N N 2  
WRA C1  CM1  SING N N 3  
WRA C1  CM2  SING N N 4  
WRA N2  C3   DOUB N N 5  
WRA C3  N4   SING N N 6  
WRA C3  NH1  SING N N 7  
WRA N4  C5   DOUB N N 8  
WRA C5  N6   SING N N 9  
WRA C5  NH2  SING N N 10 
WRA N6  O7   SING N N 11 
WRA O7  C8   SING N N 12 
WRA C8  C9   SING N N 13 
WRA C8  H81  SING N N 14 
WRA C8  H82  SING N N 15 
WRA C9  C10  SING N N 16 
WRA C9  H91  SING N N 17 
WRA C9  H92  SING N N 18 
WRA C10 O11  SING N N 19 
WRA C10 H101 SING N N 20 
WRA C10 H102 SING N N 21 
WRA O11 C12  SING N N 22 
WRA C12 C13  SING Y N 23 
WRA C12 C17  DOUB Y N 24 
WRA C13 C14  DOUB Y N 25 
WRA C13 CL1  SING N N 26 
WRA C14 C15  SING Y N 27 
WRA C14 H14  SING N N 28 
WRA C15 C16  DOUB Y N 29 
WRA C15 CL2  SING N N 30 
WRA C16 C17  SING Y N 31 
WRA C16 CL3  SING N N 32 
WRA C17 H17  SING N N 33 
WRA CM1 H11  SING N N 34 
WRA CM1 H12  SING N N 35 
WRA CM1 H13  SING N N 36 
WRA CM2 H21  SING N N 37 
WRA CM2 H22  SING N N 38 
WRA CM2 H23  SING N N 39 
WRA NH1 HH11 SING N N 40 
WRA NH1 HH12 SING N N 41 
WRA NH2 HH21 SING N N 42 
WRA NH2 HH22 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 
WRA SMILES           ACDLabs              10.04 Clc2cc(OCCCON1C(=NC(=NC1(C)C)N)N)c(Cl)cc2Cl                                                                                               
WRA InChI            InChI                1.02b InChI=1/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)/f/h18-19H2 
WRA InChIKey         InChI                1.02b MJZJYWCQPMNPRM-SHHGZXMVCJ                                                                                                                 
WRA SMILES_CANONICAL CACTVS               3.341 CC1(C)N=C(N)N=C(N)N1OCCCOc2cc(Cl)c(Cl)cc2Cl                                                                                               
WRA SMILES           CACTVS               3.341 CC1(C)N=C(N)N=C(N)N1OCCCOc2cc(Cl)c(Cl)cc2Cl                                                                                               
WRA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C                                                                                               
WRA SMILES           "OpenEye OEToolkits" 1.5.0 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C                                                                                               
# 
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 
WRA "SYSTEMATIC NAME" ACDLabs              10.04 6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine 
WRA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine             
# 
