data_VIL
# 
_chem_comp.id                                    VIL 
_chem_comp.name                                  "5-(4-chlorophenyl)-6,6-dimethyl-1,4-dihydro-1,3,5-triazine-2,4-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 Cl N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-08 
_chem_comp.pdbx_modified_date                    2023-07-28 
_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                        253.731 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VIL 
_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        8CRH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
VIL C01  C1  C  0 1 N N N -14.036 18.458 73.094 0.923  2.386  0.465  C01  VIL 1  
VIL C02  C2  C  0 1 N N N -14.045 17.197 74.009 1.541  1.130  -0.152 C02  VIL 2  
VIL C04  C3  C  0 1 N N N -16.258 16.225 73.393 3.639  -0.116 0.017  C04  VIL 3  
VIL C06  C4  C  0 1 N N R -14.268 15.334 72.373 1.523  -1.284 -0.140 C06  VIL 4  
VIL C08  C5  C  0 1 Y N N -12.005 16.041 73.066 -0.452 -0.065 0.300  C08  VIL 5  
VIL C09  C6  C  0 1 Y N N -11.582 15.003 73.894 -1.029 -0.544 -0.869 C09  VIL 6  
VIL C10  C7  C  0 1 Y N N -10.252 14.647 73.970 -2.402 -0.535 -1.014 C10  VIL 7  
VIL C11  C8  C  0 1 Y N N -9.379  15.367 73.188 -3.203 -0.047 0.004  C11  VIL 8  
VIL C12  C9  C  0 1 Y N N -9.792  16.408 72.371 -2.631 0.432  1.169  C12  VIL 9  
VIL C13  C10 C  0 1 Y N N -11.128 16.764 72.301 -1.258 0.418  1.322  C13  VIL 10 
VIL C17  C11 C  0 1 N N N -13.327 17.478 75.316 1.313  1.127  -1.665 C17  VIL 11 
VIL N03  N1  N  0 1 N N N -15.444 17.061 74.232 2.984  1.090  0.136  N03  VIL 12 
VIL N05  N2  N  0 1 N N N -15.670 15.381 72.442 2.980  -1.226 -0.103 N05  VIL 13 
VIL N07  N3  N  0 1 N N N -13.429 16.194 73.166 0.938  -0.073 0.449  N07  VIL 14 
VIL N15  N4  N  0 1 N N N -13.695 14.408 71.471 1.067  -2.459 0.615  N15  VIL 15 
VIL N16  N5  N  0 1 N N N -17.656 16.174 73.497 5.013  -0.142 0.026  N16  VIL 16 
VIL CL14 CL1 CL 0 0 N N N -7.667  14.912 73.263 -4.929 -0.036 -0.182 CL14 VIL 17 
VIL H1   H1  H  0 1 N N N -14.487 19.305 73.632 1.398  3.271  0.042  H1   VIL 18 
VIL H2   H2  H  0 1 N N N -12.999 18.706 72.822 -0.146 2.409  0.248  H2   VIL 19 
VIL H3   H3  H  0 1 N N N -14.615 18.253 72.181 1.074  2.373  1.544  H3   VIL 20 
VIL H4   H4  H  0 1 N N N -14.250 14.575 73.169 1.194  -1.375 -1.175 H4   VIL 21 
VIL H5   H5  H  0 1 N N N -12.309 14.468 74.487 -0.404 -0.924 -1.664 H5   VIL 22 
VIL H6   H6  H  0 1 N N N -9.914  13.845 74.610 -2.852 -0.907 -1.922 H6   VIL 23 
VIL H7   H7  H  0 1 N N N -9.064  16.947 71.783 -3.258 0.812  1.962  H7   VIL 24 
VIL H8   H8  H  0 1 N N N -11.464 17.575 71.672 -0.812 0.792  2.232  H8   VIL 25 
VIL H9   H9  H  0 1 N N N -13.345 16.576 75.946 1.861  1.954  -2.117 H9   VIL 26 
VIL H10  H10 H  0 1 N N N -12.284 17.759 75.108 1.666  0.185  -2.084 H10  VIL 27 
VIL H11  H11 H  0 1 N N N -13.831 18.302 75.841 0.249  1.241  -1.872 H11  VIL 28 
VIL H12  H12 H  0 1 N N N -15.870 17.558 74.988 3.461  1.892  0.401  H12  VIL 29 
VIL H13  H13 H  0 1 N N N -12.698 14.472 71.516 1.437  -3.310 0.219  H13  VIL 30 
VIL H14  H14 H  0 1 N N N -13.981 13.482 71.718 1.311  -2.378 1.591  H14  VIL 31 
VIL H16  H16 H  0 1 N N N -18.179 15.557 72.909 5.514  0.684  0.116  H16  VIL 32 
VIL H17  H17 H  0 1 N N N -18.130 16.755 74.159 5.482  -0.987 -0.056 H17  VIL 33 
# 
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 
VIL N15 C06  SING N N 1  
VIL C13 C12  DOUB Y N 2  
VIL C13 C08  SING Y N 3  
VIL C12 C11  SING Y N 4  
VIL C06 N05  SING N N 5  
VIL C06 N07  SING N N 6  
VIL N05 C04  DOUB N N 7  
VIL C08 N07  SING N N 8  
VIL C08 C09  DOUB Y N 9  
VIL C01 C02  SING N N 10 
VIL N07 C02  SING N N 11 
VIL C11 CL14 SING N N 12 
VIL C11 C10  DOUB Y N 13 
VIL C04 N16  SING N N 14 
VIL C04 N03  SING N N 15 
VIL C09 C10  SING Y N 16 
VIL C02 N03  SING N N 17 
VIL C02 C17  SING N N 18 
VIL C01 H1   SING N N 19 
VIL C01 H2   SING N N 20 
VIL C01 H3   SING N N 21 
VIL C06 H4   SING N N 22 
VIL C09 H5   SING N N 23 
VIL C10 H6   SING N N 24 
VIL C12 H7   SING N N 25 
VIL C13 H8   SING N N 26 
VIL C17 H9   SING N N 27 
VIL C17 H10  SING N N 28 
VIL C17 H11  SING N N 29 
VIL N03 H12  SING N N 30 
VIL N15 H13  SING N N 31 
VIL N15 H14  SING N N 32 
VIL N16 H16  SING N N 33 
VIL N16 H17  SING N N 34 
# 
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 
VIL InChI            InChI                1.06  "InChI=1S/C11H16ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6,10H,14H2,1-2H3,(H3,13,15,16)/t10-/m1/s1" 
VIL InChIKey         InChI                1.06  NDMGACCSLHFEAQ-SNVBAGLBSA-N                                                                                        
VIL SMILES_CANONICAL CACTVS               3.385 "CC1(C)NC(=N[C@@H](N)N1c2ccc(Cl)cc2)N"                                                                             
VIL SMILES           CACTVS               3.385 "CC1(C)NC(=N[CH](N)N1c2ccc(Cl)cc2)N"                                                                               
VIL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(NC(=NC(N1c2ccc(cc2)Cl)N)N)C"                                                                                  
VIL SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(NC(=NC(N1c2ccc(cc2)Cl)N)N)C"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           VIL 
_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        "5-(4-chlorophenyl)-6,6-dimethyl-1,4-dihydro-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 
VIL "Create component" 2023-03-08 PDBE 
VIL "Initial release"  2023-08-02 RCSB 
# 
