data_5TB
# 
_chem_comp.id                                    5TB 
_chem_comp.name                                  "3-cyclopentyl-1-[3-[4-(methylaminomethyl)phenyl]-1,3-diazinan-1-yl]propan-1-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H31 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-11-27 
_chem_comp.pdbx_modified_date                    2016-01-29 
_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                        329.480 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5TB 
_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        5F04 
_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 
5TB C1  C1  C 0 1 N N N 27.773 9.706  -2.985 -5.706 -0.399 -0.646 C1  5TB 1  
5TB C2  C2  C 0 1 N N N 27.899 9.783  -4.500 -6.293 0.174  0.660  C2  5TB 2  
5TB C3  C3  C 0 1 N N N 27.394 8.459  -5.068 -7.780 -0.259 0.629  C3  5TB 3  
5TB O   O1  O 0 1 N N N 26.922 13.665 -1.505 -1.707 -1.359 0.058  O   5TB 4  
5TB C7  C4  C 0 1 N N N 27.886 13.478 -2.212 -1.959 -0.173 0.110  C7  5TB 5  
5TB C6  C5  C 0 1 N N N 28.051 12.212 -3.033 -3.367 0.309  -0.126 C6  5TB 6  
5TB C5  C6  C 0 1 N N N 27.306 11.037 -2.405 -4.276 -0.889 -0.407 C5  5TB 7  
5TB C4  C7  C 0 1 N N N 26.707 7.705  -3.939 -7.709 -1.681 0.020  C4  5TB 8  
5TB C   C8  C 0 1 N N N 26.764 8.593  -2.705 -6.606 -1.579 -1.053 C   5TB 9  
5TB N   N1  N 0 1 N N N 28.844 14.376 -2.292 -0.979 0.712  0.378  N   5TB 10 
5TB C11 C9  C 0 1 N N N 29.271 15.077 -1.087 0.400  0.261  0.611  C11 5TB 11 
5TB N1  N2  N 0 1 N N N 29.708 16.409 -1.430 1.301  1.008  -0.279 N1  5TB 12 
5TB C10 C10 C 0 1 N N N 29.242 16.966 -2.672 1.156  2.456  -0.082 C10 5TB 13 
5TB C9  C11 C 0 1 N N N 29.943 16.062 -3.652 -0.264 2.886  -0.458 C9  5TB 14 
5TB C8  C12 C 0 1 N N N 29.526 14.608 -3.562 -1.263 2.154  0.439  C8  5TB 15 
5TB C12 C13 C 0 1 Y N N 30.550 17.136 -0.603 2.627  0.609  -0.099 C12 5TB 16 
5TB C17 C14 C 0 1 Y N N 31.432 18.084 -1.124 2.937  -0.381 0.825  C17 5TB 17 
5TB C16 C15 C 0 1 Y N N 32.241 18.793 -0.242 4.249  -0.774 1.000  C16 5TB 18 
5TB C15 C16 C 0 1 Y N N 32.154 18.552 1.123  5.254  -0.183 0.257  C15 5TB 19 
5TB C14 C17 C 0 1 Y N N 31.273 17.618 1.628  4.950  0.803  -0.664 C14 5TB 20 
5TB C13 C18 C 0 1 Y N N 30.471 16.912 0.755  3.639  1.196  -0.848 C13 5TB 21 
5TB C18 C19 C 0 1 N N N 33.004 19.304 2.102  6.686  -0.613 0.452  C18 5TB 22 
5TB N2  N3  N 0 1 N N N 32.237 20.435 2.570  6.993  -1.719 -0.466 N2  5TB 23 
5TB C19 C20 C 0 1 N N N 32.005 21.545 1.666  8.383  -2.166 -0.304 C19 5TB 24 
5TB H1  H1  H 0 1 N N N 28.746 9.437  -2.548 -5.713 0.363  -1.426 H1  5TB 25 
5TB H2  H2  H 0 1 N N N 28.951 9.936  -4.782 -5.789 -0.254 1.526  H2  5TB 26 
5TB H3  H3  H 0 1 N N N 27.291 10.614 -4.886 -6.211 1.261  0.670  H3  5TB 27 
5TB H4  H4  H 0 1 N N N 26.679 8.649  -5.882 -8.194 -0.290 1.637  H4  5TB 28 
5TB H5  H5  H 0 1 N N N 28.239 7.869  -5.453 -8.363 0.406  -0.008 H5  5TB 29 
5TB H6  H6  H 0 1 N N N 29.121 11.964 -3.097 -3.723 0.836  0.759  H6  5TB 30 
5TB H7  H7  H 0 1 N N N 27.655 12.387 -4.044 -3.381 0.985  -0.981 H7  5TB 31 
5TB H8  H8  H 0 1 N N N 27.487 11.038 -1.320 -4.262 -1.564 0.448  H8  5TB 32 
5TB H9  H9  H 0 1 N N N 26.229 11.153 -2.597 -3.920 -1.416 -1.292 H9  5TB 33 
5TB H10 H10 H 0 1 N N N 25.660 7.498  -4.206 -7.434 -2.409 0.783  H10 5TB 34 
5TB H11 H11 H 0 1 N N N 27.230 6.757  -3.746 -8.662 -1.948 -0.437 H11 5TB 35 
5TB H12 H12 H 0 1 N N N 25.772 9.026  -2.508 -7.051 -1.389 -2.030 H12 5TB 36 
5TB H13 H13 H 0 1 N N N 27.087 8.004  -1.834 -6.024 -2.500 -1.080 H13 5TB 37 
5TB H14 H14 H 0 1 N N N 28.429 15.138 -0.382 0.675  0.447  1.649  H14 5TB 38 
5TB H15 H15 H 0 1 N N N 30.102 14.528 -0.619 0.476  -0.806 0.398  H15 5TB 39 
5TB H16 H16 H 0 1 N N N 29.554 18.014 -2.790 1.345  2.701  0.963  H16 5TB 40 
5TB H17 H17 H 0 1 N N N 28.148 16.896 -2.764 1.873  2.982  -0.713 H17 5TB 41 
5TB H18 H18 H 0 1 N N N 31.025 16.123 -3.465 -0.371 3.962  -0.320 H18 5TB 42 
5TB H19 H19 H 0 1 N N N 29.726 16.421 -4.669 -0.454 2.631  -1.500 H19 5TB 43 
5TB H20 H20 H 0 1 N N N 28.846 14.369 -4.393 -2.278 2.344  0.090  H20 5TB 44 
5TB H21 H21 H 0 1 N N N 30.417 13.966 -3.622 -1.157 2.501  1.467  H21 5TB 45 
5TB H22 H22 H 0 1 N N N 31.485 18.263 -2.188 2.152  -0.842 1.406  H22 5TB 46 
5TB H23 H23 H 0 1 N N N 32.936 19.530 -0.618 4.491  -1.543 1.719  H23 5TB 47 
5TB H24 H24 H 0 1 N N N 31.212 17.442 2.692  5.737  1.262  -1.243 H24 5TB 48 
5TB H25 H25 H 0 1 N N N 29.777 16.179 1.138  3.401  1.963  -1.571 H25 5TB 49 
5TB H26 H26 H 0 1 N N N 33.266 18.653 2.949  7.349  0.226  0.244  H26 5TB 50 
5TB H27 H27 H 0 1 N N N 33.924 19.653 1.609  6.829  -0.944 1.480  H27 5TB 51 
5TB H28 H28 H 0 1 N N N 32.713 20.802 3.370  6.806  -1.458 -1.422 H28 5TB 52 
5TB H30 H30 H 0 1 N N N 31.409 22.316 2.176  8.584  -2.985 -0.995 H30 5TB 53 
5TB H31 H31 H 0 1 N N N 32.970 21.973 1.356  9.059  -1.337 -0.516 H31 5TB 54 
5TB H32 H32 H 0 1 N N N 31.460 21.188 0.779  8.538  -2.507 0.720  H32 5TB 55 
# 
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 
5TB C3  C2  SING N N 1  
5TB C3  C4  SING N N 2  
5TB C2  C1  SING N N 3  
5TB C4  C   SING N N 4  
5TB C9  C8  SING N N 5  
5TB C9  C10 SING N N 6  
5TB C8  N   SING N N 7  
5TB C6  C5  SING N N 8  
5TB C6  C7  SING N N 9  
5TB C1  C   SING N N 10 
5TB C1  C5  SING N N 11 
5TB C10 N1  SING N N 12 
5TB N   C7  SING N N 13 
5TB N   C11 SING N N 14 
5TB C7  O   DOUB N N 15 
5TB N1  C11 SING N N 16 
5TB N1  C12 SING N N 17 
5TB C17 C12 DOUB Y N 18 
5TB C17 C16 SING Y N 19 
5TB C12 C13 SING Y N 20 
5TB C16 C15 DOUB Y N 21 
5TB C13 C14 DOUB Y N 22 
5TB C15 C14 SING Y N 23 
5TB C15 C18 SING N N 24 
5TB C19 N2  SING N N 25 
5TB C18 N2  SING N N 26 
5TB C1  H1  SING N N 27 
5TB C2  H2  SING N N 28 
5TB C2  H3  SING N N 29 
5TB C3  H4  SING N N 30 
5TB C3  H5  SING N N 31 
5TB C6  H6  SING N N 32 
5TB C6  H7  SING N N 33 
5TB C5  H8  SING N N 34 
5TB C5  H9  SING N N 35 
5TB C4  H10 SING N N 36 
5TB C4  H11 SING N N 37 
5TB C   H12 SING N N 38 
5TB C   H13 SING N N 39 
5TB C11 H14 SING N N 40 
5TB C11 H15 SING N N 41 
5TB C10 H16 SING N N 42 
5TB C10 H17 SING N N 43 
5TB C9  H18 SING N N 44 
5TB C9  H19 SING N N 45 
5TB C8  H20 SING N N 46 
5TB C8  H21 SING N N 47 
5TB C17 H22 SING N N 48 
5TB C16 H23 SING N N 49 
5TB C14 H24 SING N N 50 
5TB C13 H25 SING N N 51 
5TB C18 H26 SING N N 52 
5TB C18 H27 SING N N 53 
5TB N2  H28 SING N N 54 
5TB C19 H30 SING N N 55 
5TB C19 H31 SING N N 56 
5TB C19 H32 SING N N 57 
# 
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 
5TB InChI            InChI                1.03  "InChI=1S/C20H31N3O/c1-21-15-18-7-10-19(11-8-18)22-13-4-14-23(16-22)20(24)12-9-17-5-2-3-6-17/h7-8,10-11,17,21H,2-6,9,12-16H2,1H3" 
5TB InChIKey         InChI                1.03  FGLHMHLKBALILM-UHFFFAOYSA-N                                                                                                       
5TB SMILES_CANONICAL CACTVS               3.385 "CNCc1ccc(cc1)N2CCCN(C2)C(=O)CCC3CCCC3"                                                                                           
5TB SMILES           CACTVS               3.385 "CNCc1ccc(cc1)N2CCCN(C2)C(=O)CCC3CCCC3"                                                                                           
5TB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CNCc1ccc(cc1)N2CCCN(C2)C(=O)CCC3CCCC3"                                                                                           
5TB SMILES           "OpenEye OEToolkits" 2.0.4 "CNCc1ccc(cc1)N2CCCN(C2)C(=O)CCC3CCCC3"                                                                                           
# 
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 
5TB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-cyclopentyl-1-[3-[4-(methylaminomethyl)phenyl]-1,3-diazinan-1-yl]propan-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5TB "Create component" 2015-11-27 EBI  
5TB "Initial release"  2016-02-03 RCSB 
# 
