data_VQE
# 
_chem_comp.id                                    VQE 
_chem_comp.name                                  "(1S,3S)-N3-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H25 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-03 
_chem_comp.pdbx_modified_date                    2023-12-01 
_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                        287.403 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VQE 
_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        8K5R 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
VQE N1  N1  N 0 1 Y N N N N N 54.516 -15.479 -12.278 0.730  -1.996 -0.102 N1  VQE 1  
VQE N3  N2  N 0 1 Y N N N N N 52.372 -16.493 -11.871 2.497  -0.442 -0.012 N3  VQE 2  
VQE C4  C1  C 0 1 N N N N N N 51.354 -19.272 -12.379 1.710  2.776  -0.975 C4  VQE 3  
VQE C5  C2  C 0 1 N N N N N N 50.101 -18.429 -12.578 2.105  4.242  -0.782 C5  VQE 4  
VQE C6  C3  C 0 1 Y N N N N N 53.078 -17.653 -11.579 1.646  0.551  0.118  C6  VQE 5  
VQE C7  C4  C 0 1 Y N N N N N 54.488 -17.734 -11.633 0.273  0.305  0.141  C7  VQE 6  
VQE C8  C5  C 0 1 Y N N N N N 55.237 -16.610 -11.995 -0.181 -0.981 0.028  C8  VQE 7  
VQE C10 C6  C 0 1 Y N N N N N 52.782 -14.188 -12.559 2.740  -2.915 -0.269 C10 VQE 8  
VQE C13 C7  C 0 1 N N N N N N 58.757 -17.795 -12.536 -2.836 0.455  -1.199 C13 VQE 9  
VQE C15 C8  C 0 1 N N S N N N 58.811 -19.096 -10.459 -4.877 0.373  0.190  C15 VQE 10 
VQE C1  C9  C 0 1 N N N N N N 52.249 -21.001 -9.791  4.127  1.275  1.615  C1  VQE 11 
VQE C2  C10 C 0 1 N N N N N N 53.055 -19.987 -10.589 3.684  1.950  0.315  C2  VQE 12 
VQE C3  C11 C 0 1 N N N N N N 52.219 -18.836 -11.185 2.155  1.964  0.243  C3  VQE 13 
VQE N2  N3  N 0 1 Y N N N N N 55.035 -14.284 -12.652 0.591  -3.382 -0.236 N2  VQE 14 
VQE C9  C12 C 0 1 Y N N N N N 53.966 -13.503 -12.823 1.784  -3.921 -0.334 C9  VQE 15 
VQE C11 C13 C 0 1 Y N N N N N 53.155 -15.451 -12.215 2.070  -1.708 -0.123 C11 VQE 16 
VQE N4  N4  N 0 1 N N N N N N 56.586 -16.585 -12.075 -1.532 -1.251 0.044  N4  VQE 17 
VQE C12 C14 C 0 1 N N S N N N 57.404 -17.790 -11.818 -2.496 -0.157 0.183  C12 VQE 18 
VQE C14 C15 C 0 1 N N N N N N 59.557 -18.861 -11.782 -4.221 1.101  -0.996 C14 VQE 19 
VQE N5  N5  N 0 1 N N N N N N 58.149 -20.401 -10.395 -5.155 1.324  1.274  N5  VQE 20 
VQE C16 C16 C 0 1 N N N N N N 57.801 -17.945 -10.363 -3.867 -0.691 0.666  C16 VQE 21 
VQE H7  H1  H 0 1 N N N N N N 51.965 -19.204 -13.291 0.628  2.702  -1.085 H7  VQE 22 
VQE H8  H2  H 0 1 N N N N N N 51.047 -20.316 -12.220 2.193  2.384  -1.870 H8  VQE 23 
VQE H9  H3  H 0 1 N N N N N N 49.541 -18.804 -13.447 3.187  4.315  -0.674 H9  VQE 24 
VQE H10 H4  H 0 1 N N N N N N 49.470 -18.493 -11.680 1.786  4.820  -1.649 H10 VQE 25 
VQE H11 H5  H 0 1 N N N N N N 50.388 -17.381 -12.751 1.622  4.633  0.113  H11 VQE 26 
VQE H12 H6  H 0 1 N N N N N N 54.986 -18.662 -11.395 -0.426 1.122  0.249  H12 VQE 27 
VQE H14 H7  H 0 1 N N N N N N 51.777 -13.798 -12.616 3.810  -3.049 -0.321 H14 VQE 28 
VQE H17 H8  H 0 1 N N N N N N 58.639 -18.068 -13.595 -2.099 1.210  -1.473 H17 VQE 29 
VQE H18 H9  H 0 1 N N N N N N 59.245 -16.812 -12.462 -2.885 -0.323 -1.961 H18 VQE 30 
VQE H21 H10 H 0 1 N N N N N N 59.528 -19.005 -9.630  -5.802 -0.107 -0.131 H21 VQE 31 
VQE H3  H11 H 0 1 N N N N N N 52.921 -21.782 -9.405  3.861  0.218  1.584  H3  VQE 32 
VQE H2  H12 H 0 1 N N N N N N 51.754 -20.495 -8.949  5.206  1.375  1.727  H2  VQE 33 
VQE H1  H13 H 0 1 N N N N N N 51.490 -21.459 -10.442 3.628  1.750  2.459  H1  VQE 34 
VQE H5  H14 H 0 1 N N N N N N 53.815 -19.552 -9.924  4.058  2.973  0.291  H5  VQE 35 
VQE H4  H15 H 0 1 N N N N N N 53.551 -20.516 -11.416 4.083  1.397  -0.536 H4  VQE 36 
VQE H6  H16 H 0 1 N N N N N N 51.532 -18.495 -10.396 1.753  2.417  1.149  H6  VQE 37 
VQE H13 H17 H 0 1 N N N N N N 54.013 -12.468 -13.128 1.990  -4.975 -0.448 H13 VQE 38 
VQE H15 H18 H 0 1 N N N N N N 56.807 -16.289 -13.004 -1.845 -2.166 -0.037 H15 VQE 39 
VQE H16 H19 H 0 1 N N N N N N 56.841 -18.683 -12.127 -2.115 0.607  0.861  H16 VQE 40 
VQE H20 H20 H 0 1 N N N N N N 59.599 -19.792 -12.367 -4.109 2.161  -0.767 H20 VQE 41 
VQE H19 H21 H 0 1 N N N N N N 60.579 -18.504 -11.586 -4.827 0.975  -1.894 H19 VQE 42 
VQE H23 H22 H 0 1 N N N N N N 57.683 -20.496 -9.515  -5.815 2.028  0.977  H23 VQE 43 
VQE H22 H23 H 0 1 N N N N N N 57.481 -20.472 -11.136 -5.483 0.846  2.099  H22 VQE 44 
VQE H25 H25 H 0 1 N N N N N N 56.939 -18.215 -9.735  -3.883 -0.773 1.753  H25 VQE 45 
VQE H24 H26 H 0 1 N N N N N N 58.268 -17.029 -9.971  -4.084 -1.656 0.207  H24 VQE 46 
# 
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 
VQE C1  C2  SING N N 1  
VQE C2  C3  SING N N 2  
VQE C3  C4  SING N N 3  
VQE C4  C5  SING N N 4  
VQE C3  C6  SING N N 5  
VQE C6  C7  SING Y N 6  
VQE C7  C8  DOUB Y N 7  
VQE C8  N1  SING Y N 8  
VQE N1  N2  SING Y N 9  
VQE N2  C9  DOUB Y N 10 
VQE C9  C10 SING Y N 11 
VQE C10 C11 DOUB Y N 12 
VQE C11 N3  SING Y N 13 
VQE C8  N4  SING N N 14 
VQE N4  C12 SING N N 15 
VQE C12 C13 SING N N 16 
VQE C13 C14 SING N N 17 
VQE C14 C15 SING N N 18 
VQE C15 N5  SING N N 19 
VQE C15 C16 SING N N 20 
VQE C6  N3  DOUB Y N 21 
VQE C12 C16 SING N N 22 
VQE N1  C11 SING Y N 23 
VQE C4  H7  SING N N 24 
VQE C4  H8  SING N N 25 
VQE C5  H9  SING N N 26 
VQE C5  H10 SING N N 27 
VQE C5  H11 SING N N 28 
VQE C7  H12 SING N N 29 
VQE C10 H14 SING N N 30 
VQE C13 H17 SING N N 31 
VQE C13 H18 SING N N 32 
VQE C15 H21 SING N N 33 
VQE C1  H3  SING N N 34 
VQE C1  H2  SING N N 35 
VQE C1  H1  SING N N 36 
VQE C2  H5  SING N N 37 
VQE C2  H4  SING N N 38 
VQE C3  H6  SING N N 39 
VQE C9  H13 SING N N 40 
VQE N4  H15 SING N N 41 
VQE C12 H16 SING N N 42 
VQE C14 H20 SING N N 43 
VQE C14 H19 SING N N 44 
VQE N5  H23 SING N N 45 
VQE N5  H22 SING N N 46 
VQE C16 H25 SING N N 47 
VQE C16 H24 SING N N 48 
# 
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 
VQE InChI            InChI                1.06  "InChI=1S/C16H25N5/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21/h7-8,10-13,19H,3-6,9,17H2,1-2H3" 
VQE InChIKey         InChI                1.06  VYKCLMALANGCDF-UHFFFAOYSA-N                                                                                         
VQE SMILES_CANONICAL CACTVS               3.385 "CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n3nccc3n1"                                                                         
VQE SMILES           CACTVS               3.385 "CCC(CC)c1cc(N[CH]2CC[CH](N)C2)n3nccc3n1"                                                                           
VQE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)c1cc(n2c(n1)ccn2)N[C@H]3CC[C@@H](C3)N"                                                                      
VQE SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)c1cc(n2c(n1)ccn2)NC3CCC(C3)N"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           VQE 
_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        "(1~{S},3~{S})-~{N}3-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-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 
VQE "Create component" 2023-08-03 PDBJ 
VQE "Initial release"  2023-12-06 RCSB 
# 
