data_ATZ
# 
_chem_comp.id                                    ATZ 
_chem_comp.name                                  "2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H14 Cl N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ATRAZINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        215.683 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ATZ 
_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        5PRC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ATZ N1   N1   N  0 1 Y N N 132.136 70.930 -2.679 0.662  -0.028 1.409  N1   ATZ 1  
ATZ C2   C2   C  0 1 Y N N 131.649 69.803 -2.203 1.328  -0.066 0.267  C2   ATZ 2  
ATZ CL2  CL2  CL 0 0 N N N 131.214 69.875 -0.511 3.064  -0.095 0.276  CL2  ATZ 3  
ATZ N3   N3   N  0 1 Y N N 131.449 68.626 -2.789 0.673  -0.081 -0.882 N3   ATZ 4  
ATZ C4   C4   C  0 1 Y N N 131.842 68.652 -4.105 -0.656 -0.059 -0.893 C4   ATZ 5  
ATZ N5   N5   N  0 1 Y N N 132.355 69.710 -4.736 -1.328 -0.026 0.253  N5   ATZ 6  
ATZ C6   C6   C  0 1 Y N N 132.480 70.813 -3.995 -0.667 -0.005 1.406  C6   ATZ 7  
ATZ N7   N7   N  0 1 N N N 131.717 67.520 -4.842 -1.338 -0.076 -2.092 N7   ATZ 8  
ATZ C8   C8   C  0 1 N N N 131.196 66.210 -4.452 -0.597 -0.118 -3.355 C8   ATZ 9  
ATZ C9   C9   C  0 1 N N N 131.854 65.647 -3.175 -1.429 -0.850 -4.410 C9   ATZ 10 
ATZ C10  C10  C  0 1 N N N 129.691 66.209 -4.466 -0.314 1.308  -3.829 C10  ATZ 11 
ATZ N11  N11  N  0 1 N N N 132.992 71.922 -4.577 -1.361 0.033  2.598  N11  ATZ 12 
ATZ C12  C12  C  0 1 N N N 133.207 73.208 -3.926 -0.632 0.050  3.869  C12  ATZ 13 
ATZ C13  C13  C  0 1 N N N 133.853 74.113 -4.906 -1.630 0.094  5.028  C13  ATZ 14 
ATZ HN7  HN7  H  0 1 N N N 132.649 67.338 -5.214 -2.308 -0.059 -2.099 HN7  ATZ 15 
ATZ H8   H8   H  0 1 N N N 131.500 65.466 -5.225 0.345  -0.645 -3.206 H8   ATZ 16 
ATZ H91  1H9  H  0 1 N N N 131.456 64.648 -2.877 -0.878 -0.882 -5.350 H91  ATZ 17 
ATZ H92  2H9  H  0 1 N N N 132.963 65.616 -3.281 -1.630 -1.867 -4.073 H92  ATZ 18 
ATZ H93  3H9  H  0 1 N N N 131.770 66.373 -2.333 -2.371 -0.323 -4.559 H93  ATZ 19 
ATZ H101 1H10 H  0 0 N N N 129.293 65.210 -4.168 -1.257 1.835  -3.978 H101 ATZ 20 
ATZ H102 2H10 H  0 0 N N N 129.271 67.025 -3.832 0.277  1.830  -3.077 H102 ATZ 21 
ATZ H103 3H10 H  0 0 N N N 129.287 66.537 -5.452 0.236  1.277  -4.769 H103 ATZ 22 
ATZ H11  H11  H  0 1 N N N 132.417 72.107 -5.399 -2.331 0.050  2.595  H11  ATZ 23 
ATZ H121 1H12 H  0 0 N N N 132.271 73.635 -3.494 0.008  0.931  3.908  H121 ATZ 24 
ATZ H122 2H12 H  0 0 N N N 133.782 73.119 -2.975 -0.021 -0.848 3.949  H122 ATZ 25 
ATZ H131 1H13 H  0 0 N N N 134.017 75.096 -4.407 -1.088 0.107  5.974  H131 ATZ 26 
ATZ H132 2H13 H  0 0 N N N 134.788 73.685 -5.337 -2.241 0.993  4.948  H132 ATZ 27 
ATZ H133 3H13 H  0 0 N N N 133.277 74.201 -5.856 -2.272 -0.785 4.989  H133 ATZ 28 
# 
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 
ATZ N1  C2   DOUB Y N 1  
ATZ N1  C6   SING Y N 2  
ATZ C2  CL2  SING N N 3  
ATZ C2  N3   SING Y N 4  
ATZ N3  C4   DOUB Y N 5  
ATZ C4  N5   SING Y N 6  
ATZ C4  N7   SING N N 7  
ATZ N5  C6   DOUB Y N 8  
ATZ C6  N11  SING N N 9  
ATZ N7  C8   SING N N 10 
ATZ N7  HN7  SING N N 11 
ATZ C8  C9   SING N N 12 
ATZ C8  C10  SING N N 13 
ATZ C8  H8   SING N N 14 
ATZ C9  H91  SING N N 15 
ATZ C9  H92  SING N N 16 
ATZ C9  H93  SING N N 17 
ATZ C10 H101 SING N N 18 
ATZ C10 H102 SING N N 19 
ATZ C10 H103 SING N N 20 
ATZ N11 C12  SING N N 21 
ATZ N11 H11  SING N N 22 
ATZ C12 C13  SING N N 23 
ATZ C12 H121 SING N N 24 
ATZ C12 H122 SING N N 25 
ATZ C13 H131 SING N N 26 
ATZ C13 H132 SING N N 27 
ATZ C13 H133 SING N N 28 
# 
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 
ATZ SMILES           ACDLabs              10.04 Clc1nc(nc(n1)NC(C)C)NCC                                                                           
ATZ InChI            InChI                1.02b InChI=1/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)/f/h10-11H 
ATZ InChIKey         InChI                1.02b MXWJVTOOROXGIU-PZWAIHAUCQ                                                                         
ATZ SMILES_CANONICAL CACTVS               3.341 CCNc1nc(Cl)nc(NC(C)C)n1                                                                           
ATZ SMILES           CACTVS               3.341 CCNc1nc(Cl)nc(NC(C)C)n1                                                                           
ATZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCNc1nc(nc(n1)Cl)NC(C)C                                                                           
ATZ SMILES           "OpenEye OEToolkits" 1.5.0 CCNc1nc(nc(n1)Cl)NC(C)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 
ATZ "SYSTEMATIC NAME" ACDLabs              10.04 "6-chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine" 
ATZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-chloro-N'-ethyl-N-propan-2-yl-1,3,5-triazine-2,4-diamine"     
# 
