data_A1A3E
# 
_chem_comp.id                                    A1A3E 
_chem_comp.name                                  "(6S)-1-(4-chlorophenyl)-6-ethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 Cl N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-23 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        251.715 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A3E 
_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        9DAQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1A3E C1  C1  C  0 1 N N N N N N -19.257 24.015 -5.808  1.481  -1.080 0.855  C1  A1A3E 1  
A1A3E C2  C2  C  0 1 N N N N N N -20.476 24.287 -7.832  3.313  -0.775 -0.532 C2  A1A3E 2  
A1A3E C3  C3  C  0 1 N N S N N N -18.141 25.079 -7.878  1.666  0.981  -0.430 C3  A1A3E 3  
A1A3E C4  C4  C  0 1 N N N N N N -17.409 24.056 -8.723  2.086  1.986  0.644  C4  A1A3E 4  
A1A3E C5  C5  C  0 1 N N N N N N -16.425 24.686 -9.716  2.842  3.145  -0.009 C5  A1A3E 5  
A1A3E C6  C6  C  0 1 Y N N N N N -16.914 24.877 -5.736  -0.558 -0.052 0.061  C6  A1A3E 6  
A1A3E C7  C7  C  0 1 Y N N N N N -16.052 23.883 -5.677  -1.292 0.945  0.690  C7  A1A3E 7  
A1A3E C8  C8  C  0 1 Y N N N N N -14.737 24.071 -4.950  -2.668 0.966  0.571  C8  A1A3E 8  
A1A3E C9  C9  C  0 1 Y N N N N N -14.489 25.238 -4.405  -3.315 -0.005 -0.173 C9  A1A3E 9  
A1A3E N1  N1  N  0 1 N N N N N N -18.800 22.710 -5.325  0.871  -1.720 1.898  N1  A1A3E 10 
A1A3E N2  N2  N  0 1 N N N N N N -20.488 23.898 -6.479  2.699  -1.419 0.476  N2  A1A3E 11 
A1A3E CL1 CL1 CL 0 0 N N N N N N -12.911 25.364 -3.596  -5.045 0.025  -0.319 CL1 A1A3E 12 
A1A3E C10 C10 C  0 1 Y N N N N N -15.489 26.410 -4.475  -2.586 -0.999 -0.801 C10 A1A3E 13 
A1A3E C11 C11 C  0 1 Y N N N N N -16.630 26.240 -5.106  -1.210 -1.025 -0.686 C11 A1A3E 14 
A1A3E N3  N3  N  0 1 N N N N N N -21.831 24.526 -8.333  4.458  -1.321 -1.075 N3  A1A3E 15 
A1A3E N4  N4  N  0 1 N N N N N N -19.528 25.252 -8.361  2.858  0.351  -1.013 N4  A1A3E 16 
A1A3E N5  N5  N  0 1 N N N N N N -18.136 24.655 -6.462  0.836  -0.073 0.174  N5  A1A3E 17 
A1A3E H3  H3  H  0 1 N N N N N N -17.613 26.040 -7.963  1.101  1.491  -1.210 H3  A1A3E 18 
A1A3E H4  H4  H  0 1 N N N N N N -18.152 23.474 -9.288  1.199  2.370  1.149  H4  A1A3E 19 
A1A3E H5  H5  H  0 1 N N N N N N -16.850 23.386 -8.054  2.733  1.493  1.370  H5  A1A3E 20 
A1A3E H6  H6  H  0 1 N N N N N N -15.929 23.893 -10.295 2.195  3.637  -0.735 H6  A1A3E 21 
A1A3E H7  H7  H  0 1 N N N N N N -16.971 25.353 -10.400 3.141  3.861  0.756  H7  A1A3E 22 
A1A3E H8  H8  H  0 1 N N N N N N -15.669 25.265 -9.165  3.728  2.761  -0.514 H8  A1A3E 23 
A1A3E H9  H9  H  0 1 N N N N N N -16.282 22.937 -6.145  -0.788 1.702  1.271  H9  A1A3E 24 
A1A3E H10 H10 H  0 1 N N N N N N -14.022 23.265 -4.882  -3.240 1.741  1.060  H10 A1A3E 25 
A1A3E H11 H11 H  0 1 N N N N N N -19.352 21.893 -5.493  1.298  -2.485 2.314  H11 A1A3E 26 
A1A3E H12 H12 H  0 1 N N N N N N -17.936 22.636 -4.827  0.011  -1.410 2.221  H12 A1A3E 27 
A1A3E H16 H16 H  0 1 N N N N N N -15.255 27.357 -4.012  -3.093 -1.755 -1.382 H16 A1A3E 28 
A1A3E H17 H17 H  0 1 N N N N N N -17.348 27.043 -5.177  -0.641 -1.801 -1.176 H17 A1A3E 29 
A1A3E H18 H18 H  0 1 N N N N N N -22.005 25.284 -8.962  4.809  -2.157 -0.729 H18 A1A3E 30 
A1A3E H19 H19 H  0 1 N N N N N N -22.582 23.932 -8.046  4.913  -0.869 -1.803 H19 A1A3E 31 
# 
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 
A1A3E C5  C4  SING N N 1  
A1A3E C4  C3  SING N N 2  
A1A3E N4  C3  SING N N 3  
A1A3E N4  C2  DOUB N N 4  
A1A3E N3  C2  SING N N 5  
A1A3E C3  N5  SING N N 6  
A1A3E C2  N2  SING N N 7  
A1A3E N2  C1  DOUB N N 8  
A1A3E N5  C1  SING N N 9  
A1A3E N5  C6  SING N N 10 
A1A3E C1  N1  SING N N 11 
A1A3E C6  C7  DOUB Y N 12 
A1A3E C6  C11 SING Y N 13 
A1A3E C7  C8  SING Y N 14 
A1A3E C11 C10 DOUB Y N 15 
A1A3E C8  C9  DOUB Y N 16 
A1A3E C10 C9  SING Y N 17 
A1A3E C9  CL1 SING N N 18 
A1A3E C3  H3  SING N N 19 
A1A3E C4  H4  SING N N 20 
A1A3E C4  H5  SING N N 21 
A1A3E C5  H6  SING N N 22 
A1A3E C5  H7  SING N N 23 
A1A3E C5  H8  SING N N 24 
A1A3E C7  H9  SING N N 25 
A1A3E C8  H10 SING N N 26 
A1A3E N1  H11 SING N N 27 
A1A3E N1  H12 SING N N 28 
A1A3E C10 H16 SING N N 29 
A1A3E C11 H17 SING N N 30 
A1A3E N3  H18 SING N N 31 
A1A3E N3  H19 SING N N 32 
# 
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 
A1A3E SMILES           ACDLabs              14.52 "Clc1ccc(cc1)N1C(N)=NC(N)=NC1CC"                                                                                
A1A3E InChI            InChI                1.06  "InChI=1S/C11H14ClN5/c1-2-9-15-10(13)16-11(14)17(9)8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3,(H4,13,14,15,16)/t9-/m0/s1" 
A1A3E InChIKey         InChI                1.06  WUZZGEOZQYQDRK-VIFPVBQESA-N                                                                                     
A1A3E SMILES_CANONICAL CACTVS               3.385 "CC[C@H]1N=C(N)N=C(N)N1c2ccc(Cl)cc2"                                                                            
A1A3E SMILES           CACTVS               3.385 "CC[CH]1N=C(N)N=C(N)N1c2ccc(Cl)cc2"                                                                             
A1A3E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H]1N=C(N=C(N1c2ccc(cc2)Cl)N)N"                                                                            
A1A3E SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1N=C(N=C(N1c2ccc(cc2)Cl)N)N"                                                                                
# 
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 
A1A3E "SYSTEMATIC NAME" ACDLabs              14.52 "(6S)-1-(4-chlorophenyl)-6-ethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine" 
A1A3E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-1-(4-chlorophenyl)-2-ethyl-2~{H}-1,3,5-triazine-4,6-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 
A1A3E "Create component" 2024-08-23 RCSB 
A1A3E "Initial release"  2025-02-26 RCSB 
# 
