data_XJF
# 
_chem_comp.id                                    XJF 
_chem_comp.name                                  "[(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H24 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-02 
_chem_comp.pdbx_modified_date                    2024-08-30 
_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                        288.385 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XJF 
_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        8R0Z 
_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.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 
XJF C13  C1  C 0 1 Y N N N N N -0.276 -22.645 3.055  5.044  1.010  1.126  C13  XJF 1  
XJF C15  C2  C 0 1 Y N N N N N 2.053  -22.254 2.672  5.878  -0.689 -0.345 C15  XJF 2  
XJF C20  C3  C 0 1 N N N N N N 0.373  -21.833 -7.363 -3.654 2.494  0.039  C20  XJF 3  
XJF C01  C4  C 0 1 N N R N N N 0.207  -23.474 -5.588 -3.655 0.103  0.430  C01  XJF 4  
XJF C02  C5  C 0 1 N N N N N N -0.608 -24.085 -4.426 -3.612 -0.975 1.514  C02  XJF 5  
XJF C03  C6  C 0 1 N N N N N N -0.139 -25.582 -4.206 -3.708 -2.356 0.862  C03  XJF 6  
XJF C04  C7  C 0 1 N N N N N N 1.391  -25.664 -3.925 -2.536 -2.550 -0.101 C04  XJF 7  
XJF C05  C8  C 0 1 N N N N N N 2.293  -24.799 -4.902 -2.577 -1.469 -1.183 C05  XJF 8  
XJF C06  C9  C 0 1 N N R N N N 1.738  -23.384 -5.249 -2.478 -0.091 -0.527 C06  XJF 9  
XJF C07  C10 C 0 1 N N N N N N 1.927  -22.415 -4.021 -1.164 0.011  0.251  C07  XJF 10 
XJF C09  C11 C 0 1 N N N N N N 1.430  -22.260 -1.667 1.189  -0.112 -0.128 C09  XJF 11 
XJF C11  C12 C 0 1 Y N N N N N 0.584  -22.514 0.802  3.554  -0.101 -0.389 C11  XJF 12 
XJF C12  C13 C 0 1 Y N N N N N -0.481 -22.689 1.673  3.776  0.841  0.607  C12  XJF 13 
XJF C14  C14 C 0 1 Y N N N N N 0.989  -22.430 3.550  6.094  0.245  0.651  C14  XJF 14 
XJF C16  C15 C 0 1 Y N N N N N 1.853  -22.296 1.300  4.612  -0.863 -0.868 C16  XJF 15 
XJF C18  C16 C 0 1 N N N N N N 2.548  -22.798 -6.377 -2.520 0.995  -1.606 C18  XJF 16 
XJF C19  C17 C 0 1 N N N N N N 1.885  -21.613 -7.081 -2.480 2.370  -0.934 C19  XJF 17 
XJF N10  N1  N 0 1 N N N N N N 0.350  -22.564 -0.674 2.269  -0.274 -0.917 N10  XJF 18 
XJF N21  N2  N 0 1 N N N N N N -0.354 -22.185 -6.059 -3.569 1.432  1.050  N21  XJF 19 
XJF O08  O1  O 0 1 N N N N N N 1.558  -23.086 -2.815 -0.047 -0.173 -0.658 O08  XJF 20 
XJF O17  O2  O 0 1 N N N N N N 2.160  -21.348 -1.506 1.330  0.090  1.062  O17  XJF 21 
XJF H131 H1  H 0 0 N N N N N N -1.107 -22.779 3.731  5.217  1.742  1.900  H131 XJF 22 
XJF H151 H2  H 0 0 N N N N N N 3.045  -22.083 3.062  6.700  -1.285 -0.714 H151 XJF 23 
XJF H202 H3  H 0 0 N N N N N N -0.058 -20.912 -7.784 -3.618 3.466  0.530  H202 XJF 24 
XJF H201 H4  H 0 0 N N N N N N 0.252  -22.656 -8.082 -4.591 2.399  -0.510 H201 XJF 25 
XJF H011 H5  H 0 0 N N N N N N 0.125  -24.183 -6.425 -4.591 0.021  -0.123 H011 XJF 26 
XJF H022 H6  H 0 0 N N N N N N -0.435 -23.505 -3.508 -2.674 -0.898 2.066  H022 XJF 27 
XJF H021 H7  H 0 0 N N N N N N -1.679 -24.066 -4.676 -4.449 -0.837 2.199  H021 XJF 28 
XJF H031 H8  H 0 0 N N N N N N -0.683 -26.005 -3.349 -3.677 -3.125 1.634  H031 XJF 29 
XJF H032 H9  H 0 0 N N N N N N -0.368 -26.165 -5.110 -4.646 -2.432 0.312  H032 XJF 30 
XJF H042 H10 H 0 0 N N N N N N 1.569  -25.316 -2.897 -1.598 -2.477 0.450  H042 XJF 31 
XJF H041 H11 H 0 0 N N N N N N 1.700  -26.716 -4.015 -2.607 -3.533 -0.566 H041 XJF 32 
XJF H051 H12 H 0 0 N N N N N N 3.278  -24.670 -4.430 -1.740 -1.608 -1.867 H051 XJF 33 
XJF H052 H13 H 0 0 N N N N N N 2.408  -25.358 -5.842 -3.514 -1.543 -1.735 H052 XJF 34 
XJF H072 H14 H 0 0 N N N N N N 1.291  -21.528 -4.155 -1.094 0.993  0.718  H072 XJF 35 
XJF H071 H15 H 0 0 N N N N N N 2.981  -22.105 -3.959 -1.137 -0.760 1.021  H071 XJF 36 
XJF H121 H16 H 0 0 N N N N N N -1.473 -22.860 1.282  2.957  1.441  0.976  H121 XJF 37 
XJF H141 H17 H 0 0 N N N N N N 1.155  -22.398 4.617  7.085  0.379  1.058  H141 XJF 38 
XJF H161 H18 H 0 0 N N N N N N 2.685  -22.159 0.625  4.444  -1.589 -1.649 H161 XJF 39 
XJF H181 H19 H 0 0 N N N N N N 3.512  -22.460 -5.969 -1.660 0.886  -2.266 H181 XJF 40 
XJF H182 H20 H 0 0 N N N N N N 2.722  -23.588 -7.123 -3.439 0.898  -2.185 H182 XJF 41 
XJF H192 H21 H 0 0 N N N N N N 1.995  -20.723 -6.445 -2.553 3.149  -1.694 H192 XJF 42 
XJF H191 H22 H 0 0 N N N N N N 2.398  -21.445 -8.039 -1.542 2.481  -0.389 H191 XJF 43 
XJF H101 H23 H 0 0 N N N N N N -0.559 -22.809 -1.010 2.157  -0.511 -1.851 H101 XJF 44 
XJF H211 H24 H 0 0 N N N N N N -0.199 -21.472 -5.375 -2.727 1.521  1.598  H211 XJF 45 
# 
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 
XJF C02 C01  SING N N 1  
XJF C03 C02  SING N N 2  
XJF C04 C03  SING N N 3  
XJF C05 C04  SING N N 4  
XJF C06 C05  SING N N 5  
XJF O08 C07  SING N N 6  
XJF C09 O08  SING N N 7  
XJF C11 N10  SING N N 8  
XJF C12 C11  DOUB Y N 9  
XJF C13 C12  SING Y N 10 
XJF C14 C13  DOUB Y N 11 
XJF C15 C14  SING Y N 12 
XJF C16 C15  DOUB Y N 13 
XJF N10 C09  SING N N 14 
XJF O17 C09  DOUB N N 15 
XJF C07 C06  SING N N 16 
XJF C18 C06  SING N N 17 
XJF C19 C18  SING N N 18 
XJF C20 C19  SING N N 19 
XJF N21 C20  SING N N 20 
XJF C01 C06  SING N N 21 
XJF C01 N21  SING N N 22 
XJF C11 C16  SING Y N 23 
XJF C13 H131 SING N N 24 
XJF C15 H151 SING N N 25 
XJF C20 H202 SING N N 26 
XJF C20 H201 SING N N 27 
XJF C01 H011 SING N N 28 
XJF C02 H022 SING N N 29 
XJF C02 H021 SING N N 30 
XJF C03 H031 SING N N 31 
XJF C03 H032 SING N N 32 
XJF C04 H042 SING N N 33 
XJF C04 H041 SING N N 34 
XJF C05 H051 SING N N 35 
XJF C05 H052 SING N N 36 
XJF C07 H072 SING N N 37 
XJF C07 H071 SING N N 38 
XJF C12 H121 SING N N 39 
XJF C14 H141 SING N N 40 
XJF C16 H161 SING N N 41 
XJF C18 H181 SING N N 42 
XJF C18 H182 SING N N 43 
XJF C19 H192 SING N N 44 
XJF C19 H191 SING N N 45 
XJF N10 H101 SING N N 46 
XJF N21 H211 SING N N 47 
# 
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 
XJF InChI            InChI                1.06  "InChI=1S/C17H24N2O2/c20-16(19-14-7-2-1-3-8-14)21-13-17-10-5-4-9-15(17)18-12-6-11-17/h1-3,7-8,15,18H,4-6,9-13H2,(H,19,20)/t15-,17+/m1/s1" 
XJF InChIKey         InChI                1.06  FPJMUPBEEXJERJ-WBVHZDCISA-N                                                                                                               
XJF SMILES_CANONICAL CACTVS               3.385 "O=C(Nc1ccccc1)OC[C@@]23CCCC[C@H]2NCCC3"                                                                                                  
XJF SMILES           CACTVS               3.385 "O=C(Nc1ccccc1)OC[C]23CCCC[CH]2NCCC3"                                                                                                     
XJF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)OC[C@@]23CCCC[C@H]2NCCC3"                                                                                                
XJF SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)OCC23CCCCC2NCCC3"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           XJF 
_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        "[(4~{a}~{R},8~{a}~{R})-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-quinolin-4~{a}-yl]methyl ~{N}-phenylcarbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XJF "Create component" 2023-11-02 PDBE 
XJF "Initial release"  2024-09-04 RCSB 
# 
