data_ORG
# 
_chem_comp.id                                    ORG 
_chem_comp.name                                  "4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H21 N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-12-22 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        287.363 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ORG 
_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        3KW9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
ORG N1   N1   N 0 1 Y N N N N N 45.194 16.593 59.627 -0.778 0.987  -0.185 N1   ORG 1  
ORG C2   C2   C 0 1 Y N N N N N 44.969 15.342 59.792 -0.607 -0.315 0.023  C2   ORG 2  
ORG N3   N3   N 0 1 Y N N N N N 44.394 14.947 61.067 0.613  -0.802 0.223  N3   ORG 3  
ORG C4   C4   C 0 1 Y N N N N N 44.105 15.772 62.013 1.663  0.012  0.215  C4   ORG 4  
ORG N5   N5   N 0 1 Y N N N N N 44.391 17.168 61.739 1.493  1.314  0.006  N5   ORG 5  
ORG C6   C6   C 0 1 Y N N N N N 44.898 17.583 60.640 0.273  1.801  -0.194 C6   ORG 6  
ORG N7   N7   N 0 1 N N N N N N 45.232 14.447 58.877 -1.698 -1.161 0.032  N7   ORG 7  
ORG N8   N8   N 0 1 N N N N N N 43.585 15.383 63.162 2.930  -0.494 0.423  N8   ORG 8  
ORG C9   C9   C 0 1 N N N N N N 45.160 18.965 60.430 0.090  3.204  -0.418 C9   ORG 9  
ORG C10  C10  C 0 1 N N N N N N 43.299 13.955 63.447 3.938  0.574  0.373  C10  ORG 10 
ORG C11  C11  C 0 1 N N N N N N 44.064 13.557 64.744 5.316  -0.014 0.687  C11  ORG 11 
ORG N12  N12  N 0 1 N N N N N N 43.727 14.524 65.834 5.627  -1.073 -0.284 N12  ORG 12 
ORG C13  C13  C 0 1 N N N N N N 44.040 15.950 65.509 4.618  -2.141 -0.234 C13  ORG 13 
ORG C14  C14  C 0 1 N N N N N N 43.264 16.362 64.229 3.240  -1.553 -0.547 C14  ORG 14 
ORG N15  N15  N 0 1 N N N N N N 44.902 20.048 61.253 -0.056 4.316  -0.596 N15  ORG 15 
ORG C16  C16  C 0 1 N N N N N N 46.161 14.669 57.757 -3.043 -0.625 -0.189 C16  ORG 16 
ORG C17  C17  C 0 1 N N N N N N 47.646 14.514 58.211 -3.948 -1.727 -0.742 C17  ORG 17 
ORG C18  C18  C 0 1 N N N N N N 48.631 14.737 57.017 -5.353 -1.167 -0.972 C18  ORG 18 
ORG C19  C19  C 0 1 N N N N N N 48.307 13.733 55.858 -5.922 -0.658 0.354  C19  ORG 19 
ORG C20  C20  C 0 1 N N N N N N 46.814 13.859 55.406 -5.017 0.445  0.908  C20  ORG 20 
ORG C21  C21  C 0 1 N N N N N N 45.844 13.653 56.618 -3.612 -0.116 1.137  C21  ORG 21 
ORG HN7  HN7  H 0 1 N N N N N N 45.613 13.670 59.378 -1.573 -2.111 0.184  HN7  ORG 22 
ORG H10  H10  H 0 1 N N N N N N 42.218 13.811 63.590 3.950  1.017  -0.623 H10  ORG 23 
ORG H10A H10A H 0 0 N N N N N N 43.636 13.330 62.607 3.694  1.340  1.109  H10A ORG 24 
ORG H11  H11  H 0 1 N N N N N N 43.768 12.542 65.048 6.070  0.771  0.622  H11  ORG 25 
ORG H11A H11A H 0 0 N N N N N N 45.147 13.581 64.554 5.313  -0.433 1.693  H11A ORG 26 
ORG HN12 HN12 H 0 0 N N N N N N 42.745 14.457 66.011 5.708  -0.696 -1.216 HN12 ORG 27 
ORG H13  H13  H 0 1 N N N N N N 43.737 16.594 66.347 4.863  -2.907 -0.970 H13  ORG 28 
ORG H13A H13A H 0 0 N N N N N N 45.121 16.060 65.337 4.607  -2.584 0.762  H13A ORG 29 
ORG H14  H14  H 0 1 N N N N N N 43.567 17.372 63.915 2.487  -2.338 -0.482 H14  ORG 30 
ORG H14A H14A H 0 0 N N N N N N 42.182 16.359 64.428 3.244  -1.135 -1.554 H14A ORG 31 
ORG H16  H16  H 0 1 N N N N N N 46.027 15.698 57.391 -2.994 0.198  -0.902 H16  ORG 32 
ORG H17  H17  H 0 1 N N N N N N 47.859 15.259 58.992 -3.542 -2.090 -1.687 H17  ORG 33 
ORG H17A H17A H 0 0 N N N N N N 47.792 13.499 58.608 -3.997 -2.549 -0.028 H17A ORG 34 
ORG H18  H18  H 0 1 N N N N N N 48.524 15.767 56.646 -5.303 -0.344 -1.686 H18  ORG 35 
ORG H18A H18A H 0 0 N N N N N N 49.663 14.573 57.362 -5.997 -1.952 -1.367 H18A ORG 36 
ORG H19  H19  H 0 1 N N N N N N 48.960 13.955 55.001 -6.923 -0.258 0.190  H19  ORG 37 
ORG H19A H19A H 0 0 N N N N N N 48.487 12.708 56.213 -5.971 -1.480 1.068  H19A ORG 38 
ORG H20  H20  H 0 1 N N N N N N 46.651 14.861 54.983 -4.968 1.267  0.194  H20  ORG 39 
ORG H20A H20A H 0 0 N N N N N N 46.604 13.093 54.645 -5.423 0.808  1.852  H20A ORG 40 
ORG H21  H21  H 0 1 N N N N N N 45.965 12.630 57.005 -3.661 -0.938 1.851  H21  ORG 41 
ORG H21A H21A H 0 0 N N N N N N 44.809 13.805 56.279 -2.968 0.670  1.532  H21A ORG 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 
ORG N1  C2   DOUB Y N 1  
ORG N1  C6   SING Y N 2  
ORG C2  N3   SING Y N 3  
ORG C2  N7   SING N N 4  
ORG N3  C4   DOUB Y N 5  
ORG C4  N5   SING Y N 6  
ORG C4  N8   SING N N 7  
ORG N5  C6   DOUB Y N 8  
ORG C6  C9   SING N N 9  
ORG N7  C16  SING N N 10 
ORG N7  HN7  SING N N 11 
ORG N8  C10  SING N N 12 
ORG N8  C14  SING N N 13 
ORG C9  N15  TRIP N N 14 
ORG C10 C11  SING N N 15 
ORG C10 H10  SING N N 16 
ORG C10 H10A SING N N 17 
ORG C11 N12  SING N N 18 
ORG C11 H11  SING N N 19 
ORG C11 H11A SING N N 20 
ORG N12 C13  SING N N 21 
ORG N12 HN12 SING N N 22 
ORG C13 C14  SING N N 23 
ORG C13 H13  SING N N 24 
ORG C13 H13A SING N N 25 
ORG C14 H14  SING N N 26 
ORG C14 H14A SING N N 27 
ORG C16 C17  SING N N 28 
ORG C16 C21  SING N N 29 
ORG C16 H16  SING N N 30 
ORG C17 C18  SING N N 31 
ORG C17 H17  SING N N 32 
ORG C17 H17A SING N N 33 
ORG C18 C19  SING N N 34 
ORG C18 H18  SING N N 35 
ORG C18 H18A SING N N 36 
ORG C19 C20  SING N N 37 
ORG C19 H19  SING N N 38 
ORG C19 H19A SING N N 39 
ORG C20 C21  SING N N 40 
ORG C20 H20  SING N N 41 
ORG C20 H20A SING N N 42 
ORG C21 H21  SING N N 43 
ORG C21 H21A SING N N 44 
# 
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 
ORG SMILES_CANONICAL CACTVS               3.352 "N#Cc1nc(NC2CCCCC2)nc(n1)N3CCNCC3"                                                                                
ORG SMILES           CACTVS               3.352 "N#Cc1nc(NC2CCCCC2)nc(n1)N3CCNCC3"                                                                                
ORG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1CCC(CC1)Nc2nc(nc(n2)N3CCNCC3)C#N"                                                                              
ORG SMILES           "OpenEye OEToolkits" 1.7.0 "C1CCC(CC1)Nc2nc(nc(n2)N3CCNCC3)C#N"                                                                              
ORG InChI            InChI                1.03  "InChI=1S/C14H21N7/c15-10-12-18-13(17-11-4-2-1-3-5-11)20-14(19-12)21-8-6-16-7-9-21/h11,16H,1-9H2,(H,17,18,19,20)" 
ORG InChIKey         InChI                1.03  ZBLLHXCRPWKVCY-UHFFFAOYSA-N                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           ORG 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.6.1 
_pdbx_chem_comp_identifier.identifier        "4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ORG "Create component"  2009-12-22 RCSB 
ORG "Modify descriptor" 2011-06-04 RCSB 
ORG "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            ORG 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C9 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
