data_A1D5H
# 
_chem_comp.id                                    A1D5H 
_chem_comp.name                                  "4-oxidanylbutyl ~{N}-(4-aminophenyl)carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-12 
_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                        224.256 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D5H 
_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        8XTC 
_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 
A1D5H C05 C1  C 0 1 Y N N N N N -6.643 -36.213 -18.741 -2.292 0.578  0.167  C05 A1D5H 1  
A1D5H C09 C2  C 0 1 N N N N N N -5.476 -33.041 -20.042 2.403  -0.180 -0.120 C09 A1D5H 2  
A1D5H C10 C3  C 0 1 N N N N N N -5.150 -31.943 -21.056 3.743  0.498  0.176  C10 A1D5H 3  
A1D5H C02 C4  C 0 1 Y N N N N N -6.878 -38.751 -19.774 -4.870 -0.412 -0.044 C02 A1D5H 4  
A1D5H C03 C5  C 0 1 Y N N N N N -5.823 -37.944 -20.169 -4.609 0.917  -0.350 C03 A1D5H 5  
A1D5H C04 C6  C 0 1 Y N N N N N -5.707 -36.666 -19.655 -3.325 1.412  -0.239 C04 A1D5H 6  
A1D5H C07 C7  C 0 1 N N N N N N -7.366 -33.925 -18.911 0.065  0.284  -0.004 C07 A1D5H 7  
A1D5H C11 C8  C 0 1 N N N N N N -4.037 -32.325 -22.033 4.885  -0.461 -0.162 C11 A1D5H 8  
A1D5H C12 C9  C 0 1 N N N N N N -3.816 -31.258 -23.106 6.225  0.217  0.134  C12 A1D5H 9  
A1D5H C15 C10 C 0 1 Y N N N N N -7.703 -37.011 -18.353 -2.550 -0.754 0.462  C15 A1D5H 10 
A1D5H C16 C11 C 0 1 Y N N N N N -7.817 -38.288 -18.869 -3.835 -1.248 0.356  C16 A1D5H 11 
A1D5H N01 N1  N 0 1 N N N N N N -6.999 -40.091 -20.311 -6.172 -0.913 -0.151 N01 A1D5H 12 
A1D5H N06 N2  N 0 1 N N N N N N -6.539 -34.875 -18.216 -0.987 1.079  0.274  N06 A1D5H 13 
A1D5H O08 O1  O 0 1 N N N N N N -6.864 -33.220 -20.009 1.319  0.731  0.201  O08 A1D5H 14 
A1D5H O13 O2  O 0 1 N N N N N N -2.914 -31.754 -24.060 7.292  -0.679 -0.182 O13 A1D5H 15 
A1D5H O14 O3  O 0 1 N N N N N N -8.488 -33.777 -18.563 -0.118 -0.835 -0.439 O14 A1D5H 16 
A1D5H H1  H1  H 0 1 N N N N N N -4.988 -33.980 -20.343 2.355  -0.444 -1.176 H1  A1D5H 17 
A1D5H H2  H2  H 0 1 N N N N N N -5.117 -32.744 -19.046 2.311  -1.082 0.485  H2  A1D5H 18 
A1D5H H3  H3  H 0 1 N N N N N N -4.837 -31.043 -20.506 3.835  1.401  -0.428 H3  A1D5H 19 
A1D5H H4  H4  H 0 1 N N N N N N -6.059 -31.722 -21.634 3.790  0.762  1.233  H4  A1D5H 20 
A1D5H H5  H5  H 0 1 N N N N N N -5.094 -38.312 -20.876 -5.413 1.567  -0.662 H5  A1D5H 21 
A1D5H H6  H6  H 0 1 N N N N N N -4.893 -36.026 -19.964 -3.124 2.448  -0.468 H6  A1D5H 22 
A1D5H H7  H7  H 0 1 N N N N N N -4.307 -33.271 -22.525 4.793  -1.364 0.442  H7  A1D5H 23 
A1D5H H8  H8  H 0 1 N N N N N N -3.102 -32.459 -21.469 4.838  -0.725 -1.218 H8  A1D5H 24 
A1D5H H9  H9  H 0 1 N N N N N N -3.402 -30.349 -22.644 6.317  1.119  -0.470 H9  A1D5H 25 
A1D5H H10 H10 H 0 1 N N N N N N -4.773 -31.019 -23.592 6.273  0.480  1.191  H10 A1D5H 26 
A1D5H H11 H11 H 0 1 N N N N N N -8.436 -36.640 -17.652 -1.746 -1.404 0.773  H11 A1D5H 27 
A1D5H H12 H12 H 0 1 N N N N N N -8.637 -38.923 -18.567 -4.038 -2.282 0.595  H12 A1D5H 28 
A1D5H H13 H13 H 0 1 N N N N N N -7.809 -40.533 -19.925 -6.352 -1.843 0.055  H13 A1D5H 29 
A1D5H H14 H14 H 0 1 N N N N N N -7.087 -40.045 -21.306 -6.894 -0.329 -0.431 H14 A1D5H 30 
A1D5H H15 H15 H 0 1 N N N N N N -5.950 -34.631 -17.445 -0.842 1.998  0.548  H15 A1D5H 31 
A1D5H H16 H16 H 0 1 N N N N N N -2.770 -31.098 -24.732 8.173  -0.315 -0.018 H16 A1D5H 32 
# 
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 
A1D5H O13 C12 SING N N 1  
A1D5H C12 C11 SING N N 2  
A1D5H C11 C10 SING N N 3  
A1D5H C10 C09 SING N N 4  
A1D5H N01 C02 SING N N 5  
A1D5H C03 C02 DOUB Y N 6  
A1D5H C03 C04 SING Y N 7  
A1D5H C09 O08 SING N N 8  
A1D5H O08 C07 SING N N 9  
A1D5H C02 C16 SING Y N 10 
A1D5H C04 C05 DOUB Y N 11 
A1D5H C07 O14 DOUB N N 12 
A1D5H C07 N06 SING N N 13 
A1D5H C16 C15 DOUB Y N 14 
A1D5H C05 C15 SING Y N 15 
A1D5H C05 N06 SING N N 16 
A1D5H C09 H1  SING N N 17 
A1D5H C09 H2  SING N N 18 
A1D5H C10 H3  SING N N 19 
A1D5H C10 H4  SING N N 20 
A1D5H C03 H5  SING N N 21 
A1D5H C04 H6  SING N N 22 
A1D5H C11 H7  SING N N 23 
A1D5H C11 H8  SING N N 24 
A1D5H C12 H9  SING N N 25 
A1D5H C12 H10 SING N N 26 
A1D5H C15 H11 SING N N 27 
A1D5H C16 H12 SING N N 28 
A1D5H N01 H13 SING N N 29 
A1D5H N01 H14 SING N N 30 
A1D5H N06 H15 SING N N 31 
A1D5H O13 H16 SING N N 32 
# 
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 
A1D5H InChI            InChI                1.06  "InChI=1S/C11H16N2O3/c12-9-3-5-10(6-4-9)13-11(15)16-8-2-1-7-14/h3-6,14H,1-2,7-8,12H2,(H,13,15)" 
A1D5H InChIKey         InChI                1.06  UEFKPOWGEZOFJI-UHFFFAOYSA-N                                                                     
A1D5H SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(NC(=O)OCCCCO)cc1"                                                                       
A1D5H SMILES           CACTVS               3.385 "Nc1ccc(NC(=O)OCCCCO)cc1"                                                                       
A1D5H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1N)NC(=O)OCCCCO"                                                                       
A1D5H SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1N)NC(=O)OCCCCO"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1D5H 
_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-aminophenyl)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 
A1D5H "Create component" 2024-01-12 PDBC 
A1D5H "Initial release"  2025-01-15 RCSB 
# 
