data_45O
# 
_chem_comp.id                                    45O 
_chem_comp.name                                  "6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H24 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-02-10 
_chem_comp.pdbx_modified_date                    2016-02-12 
_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                        264.370 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     45O 
_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        4Y3A 
_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 
45O N4  N1  N 0 1 N N N 15.344 0.719 47.235 -2.934 2.913  1.278  N4  45O 1  
45O C10 C1  C 0 1 Y N N 15.641 1.573 48.221 -2.418 1.841  0.580  C10 45O 2  
45O N2  N2  N 0 1 Y N N 16.901 1.544 48.709 -3.117 0.715  0.477  N2  45O 3  
45O C9  C2  C 0 1 Y N N 17.129 2.447 49.678 -2.616 -0.315 -0.196 C9  45O 4  
45O N5  N3  N 0 1 N N N 18.389 2.548 50.142 -3.338 -1.485 -0.305 N5  45O 5  
45O C12 C3  C 0 1 N N N 18.735 3.493 51.189 -4.658 -1.593 0.322  C12 45O 6  
45O C11 C4  C 0 1 N N N 19.457 1.721 49.611 -2.785 -2.621 -1.048 C11 45O 7  
45O N1  N4  N 0 1 Y N N 16.219 3.260 50.236 -1.417 -0.216 -0.766 N1  45O 8  
45O N3  N5  N 0 1 Y N N 14.663 2.408 48.625 -1.222 1.934  0.003  N3  45O 9  
45O C8  C5  C 0 1 Y N N 15.034 3.220 49.616 -0.725 0.905  -0.662 C8  45O 10 
45O C7  C6  C 0 1 N N N 13.937 4.145 50.041 0.630  1.015  -1.313 C7  45O 11 
45O N   N6  N 0 1 N N N 14.237 4.886 51.327 1.666  0.588  -0.363 N   45O 12 
45O C4  C7  C 0 1 N N N 15.273 5.947 51.111 1.537  -0.841 -0.052 C4  45O 13 
45O C3  C8  C 0 1 N N S 15.703 6.576 52.459 2.535  -1.218 1.046  C3  45O 14 
45O C5  C9  C 0 1 N N N 16.713 7.677 52.150 2.416  -2.711 1.354  C5  45O 15 
45O C2  C10 C 0 1 N N N 14.463 7.144 53.141 3.955  -0.907 0.565  C2  45O 16 
45O C1  C11 C 0 1 N N R 13.343 6.121 53.312 4.049  0.577  0.201  C1  45O 17 
45O C6  C12 C 0 1 N N N 12.103 6.766 53.924 5.449  0.884  -0.337 C6  45O 18 
45O C   C13 C 0 1 N N N 13.009 5.461 51.969 3.007  0.902  -0.872 C   45O 19 
45O H1  H1  H 0 1 N N N 14.395 0.854 46.951 -2.425 3.736  1.348  H1  45O 20 
45O H2  H2  H 0 1 N N N 15.951 0.884 46.458 -3.807 2.846  1.694  H2  45O 21 
45O H3  H3  H 0 1 N N N 17.836 4.048 51.494 -5.423 -1.270 -0.384 H3  45O 22 
45O H4  H4  H 0 1 N N N 19.141 2.949 52.054 -4.841 -2.629 0.607  H4  45O 23 
45O H5  H5  H 0 1 N N N 19.490 4.198 50.812 -4.692 -0.961 1.209  H5  45O 24 
45O H6  H6  H 0 1 N N N 20.399 1.962 50.126 -1.803 -2.355 -1.439 H6  45O 25 
45O H7  H7  H 0 1 N N N 19.213 0.660 49.771 -2.692 -3.479 -0.383 H7  45O 26 
45O H8  H8  H 0 1 N N N 19.568 1.913 48.534 -3.450 -2.872 -1.875 H8  45O 27 
45O H9  H9  H 0 1 N N N 13.776 4.884 49.243 0.661  0.377  -2.196 H9  45O 28 
45O H10 H10 H 0 1 N N N 13.020 3.555 50.185 0.809  2.049  -1.606 H10 45O 29 
45O H12 H12 H 0 1 N N N 16.152 5.499 50.625 0.524  -1.048 0.293  H12 45O 30 
45O H13 H13 H 0 1 N N N 14.856 6.732 50.463 1.743  -1.428 -0.947 H13 45O 31 
45O H14 H14 H 0 1 N N N 16.166 5.808 53.096 2.321  -0.641 1.945  H14 45O 32 
45O H15 H15 H 0 1 N N N 17.042 8.148 53.088 2.632  -3.287 0.454  H15 45O 33 
45O H16 H16 H 0 1 N N N 17.582 7.243 51.634 3.127  -2.979 2.136  H16 45O 34 
45O H17 H17 H 0 1 N N N 16.244 8.434 51.505 1.403  -2.932 1.693  H17 45O 35 
45O H18 H18 H 0 1 N N N 14.751 7.515 54.136 4.666  -1.133 1.360  H18 45O 36 
45O H19 H19 H 0 1 N N N 14.083 7.979 52.534 4.184  -1.512 -0.312 H19 45O 37 
45O H20 H20 H 0 1 N N N 13.696 5.338 53.999 3.860  1.182  1.088  H20 45O 38 
45O H21 H21 H 0 1 N N N 12.368 7.232 54.885 5.637  0.280  -1.224 H21 45O 39 
45O H22 H22 H 0 1 N N N 11.713 7.534 53.239 5.515  1.941  -0.596 H22 45O 40 
45O H23 H23 H 0 1 N N N 11.334 5.997 54.089 6.190  0.650  0.426  H23 45O 41 
45O H24 H24 H 0 1 N N N 12.573 6.215 51.297 3.206  0.306  -1.763 H24 45O 42 
45O H25 H25 H 0 1 N N N 12.281 4.654 52.137 3.062  1.961  -1.123 H25 45O 43 
# 
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 
45O N4  C10 SING N N 1  
45O C10 N3  DOUB Y N 2  
45O C10 N2  SING Y N 3  
45O N3  C8  SING Y N 4  
45O N2  C9  DOUB Y N 5  
45O C11 N5  SING N N 6  
45O C8  C7  SING N N 7  
45O C8  N1  DOUB Y N 8  
45O C9  N5  SING N N 9  
45O C9  N1  SING Y N 10 
45O C7  N   SING N N 11 
45O N5  C12 SING N N 12 
45O C4  N   SING N N 13 
45O C4  C3  SING N N 14 
45O N   C   SING N N 15 
45O C   C1  SING N N 16 
45O C5  C3  SING N N 17 
45O C3  C2  SING N N 18 
45O C2  C1  SING N N 19 
45O C1  C6  SING N N 20 
45O N4  H1  SING N N 21 
45O N4  H2  SING N N 22 
45O C12 H3  SING N N 23 
45O C12 H4  SING N N 24 
45O C12 H5  SING N N 25 
45O C11 H6  SING N N 26 
45O C11 H7  SING N N 27 
45O C11 H8  SING N N 28 
45O C7  H9  SING N N 29 
45O C7  H10 SING N N 30 
45O C4  H12 SING N N 31 
45O C4  H13 SING N N 32 
45O C3  H14 SING N N 33 
45O C5  H15 SING N N 34 
45O C5  H16 SING N N 35 
45O C5  H17 SING N N 36 
45O C2  H18 SING N N 37 
45O C2  H19 SING N N 38 
45O C1  H20 SING N N 39 
45O C6  H21 SING N N 40 
45O C6  H22 SING N N 41 
45O C6  H23 SING N N 42 
45O C   H24 SING N N 43 
45O C   H25 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 
45O SMILES           ACDLabs              12.01 "n1c(nc(nc1N(C)C)N)CN2CC(CC(C2)C)C"                                                                                   
45O InChI            InChI                1.03  "InChI=1S/C13H24N6/c1-9-5-10(2)7-19(6-9)8-11-15-12(14)17-13(16-11)18(3)4/h9-10H,5-8H2,1-4H3,(H2,14,15,16,17)/t9-,10+" 
45O InChIKey         InChI                1.03  XCUJQKCZUHQRMB-AOOOYVTPSA-N                                                                                           
45O SMILES_CANONICAL CACTVS               3.385 "C[C@H]1C[C@@H](C)CN(C1)Cc2nc(N)nc(n2)N(C)C"                                                                          
45O SMILES           CACTVS               3.385 "C[CH]1C[CH](C)CN(C1)Cc2nc(N)nc(n2)N(C)C"                                                                             
45O SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]1C[C@@H](CN(C1)Cc2nc(nc(n2)N(C)C)N)C"                                                                         
45O SMILES           "OpenEye OEToolkits" 1.9.2 "CC1CC(CN(C1)Cc2nc(nc(n2)N(C)C)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 
45O "SYSTEMATIC NAME" ACDLabs              12.01 "6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine"   
45O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-N4,N4-dimethyl-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 
45O "Create component" 2015-02-10 EBI  
45O "Initial release"  2016-02-17 RCSB 
# 
