data_KJF
# 
_chem_comp.id                                    KJF 
_chem_comp.name                                  "[(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-butan-2-yl]azanium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H21 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2022-05-26 
_chem_comp.pdbx_modified_date                    2022-09-16 
_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                        233.329 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KJF 
_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        7ZZT 
_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 
KJF C2  C1  C 0 1 N N R 20.491 -19.462 -0.459 0.908  -1.352 0.627  C2  KJF 1  
KJF C3  C2  C 0 1 N N N 20.092 -19.546 1.013  -0.310 -0.638 0.037  C3  KJF 2  
KJF C5  C3  C 0 1 Y N N 18.785 -20.666 2.806  -2.712 -0.126 0.382  C5  KJF 3  
KJF C6  C4  C 0 1 Y N N 19.589 -20.706 3.936  -2.961 1.195  0.703  C6  KJF 4  
KJF C7  C5  C 0 1 Y N N 19.049 -20.566 5.195  -4.058 1.842  0.166  C7  KJF 5  
KJF C8  C6  C 0 1 Y N N 17.692 -20.382 5.344  -4.905 1.168  -0.693 C8  KJF 6  
KJF C10 C7  C 0 1 Y N N 17.422 -20.481 2.969  -3.559 -0.800 -0.476 C10 KJF 7  
KJF C11 C8  C 0 1 N N N 21.162 -18.114 -0.667 2.119  -1.062 -0.220 C11 KJF 8  
KJF C14 C9  C 0 1 N N N 23.218 -16.727 -0.657 3.968  0.516  -0.836 C14 KJF 9  
KJF C15 C10 C 0 1 N N N 24.641 -17.146 -0.873 4.352  1.932  -0.356 C15 KJF 10 
KJF C16 C11 C 0 1 N N N 24.758 -18.455 -0.133 3.024  2.468  0.241  C16 KJF 11 
KJF N1  N1  N 1 1 N N N 19.304 -19.556 -1.348 0.662  -2.800 0.651  N1  KJF 12 
KJF C4  C12 C 0 1 N N N 19.389 -20.820 1.433  -1.512 -0.829 0.964  C4  KJF 13 
KJF C9  C13 C 0 1 Y N N 16.877 -20.340 4.233  -4.656 -0.153 -1.015 C9  KJF 14 
KJF O12 O1  O 0 1 N N N 20.444 -17.153 -0.923 2.503  -1.879 -1.030 O12 KJF 15 
KJF N13 N2  N 0 1 N N N 22.499 -18.009 -0.567 2.777  0.106  -0.078 N13 KJF 16 
KJF C17 C14 C 0 1 N N N 23.424 -19.139 -0.393 2.421  1.184  0.863  C17 KJF 17 
KJF H21 H1  H 0 1 N N N 21.202 -20.268 -0.693 1.081  -0.996 1.643  H21 KJF 18 
KJF H22 H2  H 0 1 N N N 21.007 -19.450 1.617  -0.094 0.426  -0.063 H22 KJF 19 
KJF H23 H3  H 0 1 N N N 19.420 -18.702 1.229  -0.537 -1.056 -0.944 H23 KJF 20 
KJF H26 H4  H 0 1 N N N 20.654 -20.849 3.827  -2.299 1.722  1.375  H26 KJF 21 
KJF H27 H5  H 0 1 N N N 19.689 -20.600 6.065  -4.253 2.874  0.417  H27 KJF 22 
KJF H28 H6  H 0 1 N N N 17.267 -20.271 6.331  -5.763 1.673  -1.113 H28 KJF 23 
KJF H30 H7  H 0 1 N N N 16.779 -20.447 2.102  -3.365 -1.833 -0.727 H30 KJF 24 
KJF H31 H8  H 0 1 N N N 23.114 -16.150 0.274  3.741  0.535  -1.902 H31 KJF 25 
KJF H32 H9  H 0 1 N N N 22.851 -16.127 -1.503 4.787  -0.177 -0.644 H32 KJF 26 
KJF H33 H10 H 0 1 N N N 24.849 -17.284 -1.944 5.126  1.883  0.409  H33 KJF 27 
KJF H34 H11 H 0 1 N N N 25.335 -16.400 -0.458 4.675  2.549  -1.194 H34 KJF 28 
KJF H35 H12 H 0 1 N N N 25.590 -19.056 -0.529 3.215  3.220  1.006  H35 KJF 29 
KJF H36 H13 H 0 1 N N N 24.908 -18.285 0.943  2.376  2.865  -0.541 H36 KJF 30 
KJF H18 H14 H 0 1 N N N 18.857 -20.441 -1.216 0.502  -3.129 -0.289 H18 KJF 31 
KJF H19 H15 H 0 1 N N N 18.662 -18.822 -1.125 1.465  -3.271 1.040  H19 KJF 32 
KJF H24 H17 H 0 1 N N N 18.591 -21.047 0.711  -1.728 -1.893 1.064  H24 KJF 33 
KJF H25 H18 H 0 1 N N N 20.116 -21.646 1.448  -1.286 -0.411 1.944  H25 KJF 34 
KJF H29 H19 H 0 1 N N N 15.813 -20.197 4.349  -5.318 -0.680 -1.686 H29 KJF 35 
KJF H37 H20 H 0 1 N N N 23.127 -19.764 0.462  2.862  0.994  1.842  H37 KJF 36 
KJF H38 H21 H 0 1 N N N 23.468 -19.757 -1.302 1.338  1.274  0.944  H38 KJF 37 
KJF H20 H22 H 0 1 N N N 19.594 -19.468 -2.301 -0.149 -2.994 1.218  H20 KJF 38 
# 
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 
KJF N1  C2  SING N N 1  
KJF O12 C11 DOUB N N 2  
KJF C15 C14 SING N N 3  
KJF C15 C16 SING N N 4  
KJF C11 N13 SING N N 5  
KJF C11 C2  SING N N 6  
KJF C14 N13 SING N N 7  
KJF N13 C17 SING N N 8  
KJF C2  C3  SING N N 9  
KJF C17 C16 SING N N 10 
KJF C3  C4  SING N N 11 
KJF C4  C5  SING N N 12 
KJF C5  C10 DOUB Y N 13 
KJF C5  C6  SING Y N 14 
KJF C10 C9  SING Y N 15 
KJF C6  C7  DOUB Y N 16 
KJF C9  C8  DOUB Y N 17 
KJF C7  C8  SING Y N 18 
KJF C2  H21 SING N N 19 
KJF C3  H22 SING N N 20 
KJF C3  H23 SING N N 21 
KJF C6  H26 SING N N 22 
KJF C7  H27 SING N N 23 
KJF C8  H28 SING N N 24 
KJF C10 H30 SING N N 25 
KJF C14 H31 SING N N 26 
KJF C14 H32 SING N N 27 
KJF C15 H33 SING N N 28 
KJF C15 H34 SING N N 29 
KJF C16 H35 SING N N 30 
KJF C16 H36 SING N N 31 
KJF N1  H18 SING N N 32 
KJF N1  H19 SING N N 33 
KJF C4  H24 SING N N 34 
KJF C4  H25 SING N N 35 
KJF C9  H29 SING N N 36 
KJF C17 H37 SING N N 37 
KJF C17 H38 SING N N 38 
KJF N1  H20 SING N N 39 
# 
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 
KJF InChI            InChI                1.06    "InChI=1S/C14H20N2O/c15-13(14(17)16-10-4-5-11-16)9-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,15H2/p+1/t13-/m1/s1" 
KJF InChIKey         InChI                1.06    WCADMWMQCHZJOA-CYBMUJFWSA-O                                                                                     
KJF SMILES_CANONICAL CACTVS               3.385   "[NH3+][C@H](CCc1ccccc1)C(=O)N2CCCC2"                                                                           
KJF SMILES           CACTVS               3.385   "[NH3+][CH](CCc1ccccc1)C(=O)N2CCCC2"                                                                            
KJF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CC[C@H](C(=O)N2CCCC2)[NH3+]"                                                                         
KJF SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CCC(C(=O)N2CCCC2)[NH3+]"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           KJF 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "[(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-butan-2-yl]azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KJF "Create component"  2022-05-26 PDBE 
KJF "Modify descriptor" 2022-08-22 RCSB 
KJF "Modify charge"     2022-09-15 PDBE 
KJF "Initial release"   2022-09-21 RCSB 
# 
