data_A1D5F
# 
_chem_comp.id                                    A1D5F 
_chem_comp.name                                  "4-oxidanylbutyl ~{N}-[4-[(4-aminophenyl)methyl]phenyl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-10 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        314.379 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D5F 
_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        8XRZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1D5F N01 N1  N 0 1 N N N N N N 72.092 -51.841 35.901 7.335   2.383  0.999  N01 A1D5F 1  
A1D5F C02 C1  C 0 1 Y N N N N N 71.411 -52.631 36.901 6.453   1.449  0.450  C02 A1D5F 2  
A1D5F C03 C2  C 0 1 Y N N N N N 71.897 -52.845 38.200 5.744   1.756  -0.704 C03 A1D5F 3  
A1D5F C04 C3  C 0 1 Y N N N N N 71.171 -53.646 39.091 4.872   0.831  -1.244 C04 A1D5F 4  
A1D5F C05 C4  C 0 1 Y N N N N N 70.244 -53.214 36.517 6.286   0.210  1.055  C05 A1D5F 5  
A1D5F C06 C5  C 0 1 Y N N N N N 69.528 -54.005 37.394 5.413   -0.711 0.510  C06 A1D5F 6  
A1D5F C07 C6  C 0 1 Y N N N N N 69.966 -54.225 38.680 4.704   -0.400 -0.636 C07 A1D5F 7  
A1D5F C08 C7  C 0 1 N N N N N N 69.013 -55.164 39.531 3.752   -1.407 -1.227 C08 A1D5F 8  
A1D5F C09 C8  C 0 1 Y N N N N N 69.138 -55.135 41.080 2.382   -1.214 -0.630 C09 A1D5F 9  
A1D5F C10 C9  C 0 1 Y N N N N N 68.706 -56.234 41.754 1.481   -0.354 -1.231 C10 A1D5F 10 
A1D5F C11 C10 C 0 1 Y N N N N N 68.783 -56.266 43.137 0.225   -0.175 -0.686 C11 A1D5F 11 
A1D5F C12 C11 C 0 1 Y N N N N N 69.326 -55.212 43.854 -0.134  -0.860 0.467  C12 A1D5F 12 
A1D5F N13 N2  N 0 1 N N N N N N 69.413 -55.300 45.282 -1.406  -0.682 1.022  N13 A1D5F 13 
A1D5F C14 C12 C 0 1 N N N N N N 70.141 -54.314 46.029 -2.464  -0.449 0.220  C14 A1D5F 14 
A1D5F O15 O1  O 0 1 N N N N N N 69.458 -53.423 46.799 -3.668  -0.172 0.757  O15 A1D5F 15 
A1D5F C16 C13 C 0 1 N N N N N N 70.073 -52.145 46.936 -4.762  0.068  -0.167 C16 A1D5F 16 
A1D5F C17 C14 C 0 1 N N N N N N 69.892 -51.311 45.622 -6.039  0.365  0.621  C17 A1D5F 17 
A1D5F C18 C15 C 0 1 N N N N N N 71.244 -51.015 44.943 -7.192  0.617  -0.352 C18 A1D5F 18 
A1D5F C19 C16 C 0 1 N N N N N N 71.995 -49.963 45.764 -8.469  0.914  0.436  C19 A1D5F 19 
A1D5F O20 O2  O 0 1 N N N N N N 73.345 -50.331 45.704 -9.546  1.150  -0.473 O20 A1D5F 20 
A1D5F O21 O3  O 0 1 N N N N N N 71.284 -54.272 45.974 -2.332  -0.491 -0.987 O21 A1D5F 21 
A1D5F C22 C17 C 0 1 Y N N N N N 69.759 -54.131 43.189 0.772   -1.724 1.068  C22 A1D5F 22 
A1D5F C23 C18 C 0 1 Y N N N N N 69.667 -54.077 41.808 2.025   -1.902 0.515  C23 A1D5F 23 
A1D5F H1  H1  H 0 1 N N N N N N 72.932 -51.463 36.290 7.454   3.246  0.573  H1  A1D5F 24 
A1D5F H2  H2  H 0 1 N N N N N N 72.318 -52.419 35.117 7.827   2.169  1.807  H2  A1D5F 25 
A1D5F H3  H3  H 0 1 N N N N N N 72.827 -52.394 38.512 5.874   2.717  -1.179 H3  A1D5F 26 
A1D5F H4  H4  H 0 1 N N N N N N 71.540 -53.816 40.092 4.320   1.069  -2.141 H4  A1D5F 27 
A1D5F H5  H5  H 0 1 N N N N N N 69.873 -53.057 35.515 6.840   -0.034 1.950  H5  A1D5F 28 
A1D5F H6  H6  H 0 1 N N N N N N 68.606 -54.460 37.064 5.283   -1.675 0.979  H6  A1D5F 29 
A1D5F H7  H7  H 0 1 N N N N N N 67.978 -54.887 39.283 3.700   -1.267 -2.307 H7  A1D5F 30 
A1D5F H8  H8  H 0 1 N N N N N N 69.203 -56.198 39.209 4.105   -2.414 -1.008 H8  A1D5F 31 
A1D5F H9  H9  H 0 1 N N N N N N 68.305 -57.078 41.214 1.761   0.179  -2.128 H9  A1D5F 32 
A1D5F H10 H10 H 0 1 N N N N N N 68.412 -57.131 43.667 -0.477  0.498  -1.156 H10 A1D5F 33 
A1D5F H11 H11 H 0 1 N N N N N N 68.963 -56.054 45.761 -1.527  -0.725 1.983  H11 A1D5F 34 
A1D5F H12 H12 H 0 1 N N N N N N 71.146 -52.278 47.136 -4.521  0.920  -0.803 H12 A1D5F 35 
A1D5F H13 H13 H 0 1 N N N N N N 69.608 -51.606 47.775 -4.915  -0.816 -0.786 H13 A1D5F 36 
A1D5F H14 H14 H 0 1 N N N N N N 69.401 -50.358 45.869 -6.280  -0.487 1.257  H14 A1D5F 37 
A1D5F H15 H15 H 0 1 N N N N N N 69.259 -51.879 44.924 -5.886  1.249  1.241  H15 A1D5F 38 
A1D5F H16 H16 H 0 1 N N N N N N 71.841 -51.938 44.892 -6.951  1.469  -0.988 H16 A1D5F 39 
A1D5F H17 H17 H 0 1 N N N N N N 71.070 -50.634 43.926 -7.345  -0.267 -0.971 H17 A1D5F 40 
A1D5F H18 H18 H 0 1 N N N N N N 71.850 -48.962 45.330 -8.710  0.062  1.072  H18 A1D5F 41 
A1D5F H19 H19 H 0 1 N N N N N N 71.642 -49.966 46.806 -8.317  1.798  1.056  H19 A1D5F 42 
A1D5F H20 H20 H 0 1 N N N N N N 73.865 -49.710 46.200 -10.390 1.345  -0.041 H20 A1D5F 43 
A1D5F H21 H21 H 0 1 N N N N N N 70.181 -53.299 43.733 0.496   -2.259 1.965  H21 A1D5F 44 
A1D5F H22 H22 H 0 1 N N N N N N 70.013 -53.196 41.288 2.729   -2.577 0.980  H22 A1D5F 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 
A1D5F N01 C02 SING N N 1  
A1D5F C05 C02 DOUB Y N 2  
A1D5F C05 C06 SING Y N 3  
A1D5F C02 C03 SING Y N 4  
A1D5F C06 C07 DOUB Y N 5  
A1D5F C03 C04 DOUB Y N 6  
A1D5F C07 C04 SING Y N 7  
A1D5F C07 C08 SING N N 8  
A1D5F C08 C09 SING N N 9  
A1D5F C09 C10 DOUB Y N 10 
A1D5F C09 C23 SING Y N 11 
A1D5F C10 C11 SING Y N 12 
A1D5F C23 C22 DOUB Y N 13 
A1D5F C11 C12 DOUB Y N 14 
A1D5F C22 C12 SING Y N 15 
A1D5F C12 N13 SING N N 16 
A1D5F C18 C17 SING N N 17 
A1D5F C18 C19 SING N N 18 
A1D5F N13 C14 SING N N 19 
A1D5F C17 C16 SING N N 20 
A1D5F O20 C19 SING N N 21 
A1D5F O21 C14 DOUB N N 22 
A1D5F C14 O15 SING N N 23 
A1D5F O15 C16 SING N N 24 
A1D5F N01 H1  SING N N 25 
A1D5F N01 H2  SING N N 26 
A1D5F C03 H3  SING N N 27 
A1D5F C04 H4  SING N N 28 
A1D5F C05 H5  SING N N 29 
A1D5F C06 H6  SING N N 30 
A1D5F C08 H7  SING N N 31 
A1D5F C08 H8  SING N N 32 
A1D5F C10 H9  SING N N 33 
A1D5F C11 H10 SING N N 34 
A1D5F N13 H11 SING N N 35 
A1D5F C16 H12 SING N N 36 
A1D5F C16 H13 SING N N 37 
A1D5F C17 H14 SING N N 38 
A1D5F C17 H15 SING N N 39 
A1D5F C18 H16 SING N N 40 
A1D5F C18 H17 SING N N 41 
A1D5F C19 H18 SING N N 42 
A1D5F C19 H19 SING N N 43 
A1D5F O20 H20 SING N N 44 
A1D5F C22 H21 SING N N 45 
A1D5F C23 H22 SING N N 46 
# 
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 
A1D5F InChI            InChI                1.06  "InChI=1S/C18H22N2O3/c19-16-7-3-14(4-8-16)13-15-5-9-17(10-6-15)20-18(22)23-12-2-1-11-21/h3-10,21H,1-2,11-13,19H2,(H,20,22)" 
A1D5F InChIKey         InChI                1.06  UWOCPQGJYMGPEI-UHFFFAOYSA-N                                                                                                 
A1D5F SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(Cc2ccc(NC(=O)OCCCCO)cc2)cc1"                                                                                        
A1D5F SMILES           CACTVS               3.385 "Nc1ccc(Cc2ccc(NC(=O)OCCCCO)cc2)cc1"                                                                                        
A1D5F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cc2ccc(cc2)NC(=O)OCCCCO)N"                                                                                        
A1D5F SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cc2ccc(cc2)NC(=O)OCCCCO)N"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1D5F 
_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-oxidanylbutyl ~{N}-[4-[(4-aminophenyl)methyl]phenyl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D5F "Create component" 2024-01-10 PDBC 
A1D5F "Initial release"  2025-01-15 RCSB 
# 
