data_A1IJ4
# 
_chem_comp.id                                    A1IJ4 
_chem_comp.name                                  "4-[3-(aminomethyl)phenoxy]butylcarbamic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C12 H18 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-06 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        238.283 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJ4 
_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        9GAM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IJ4 O    O   O 0 1 N N N N Y Y 35.733 3.970 18.283 -6.341 -1.305 -0.088 O16  A1IJ4 1  
A1IJ4 C    C   C 0 0 N N N N Y Y 36.201 3.665 19.356 -6.190 -0.110 0.071  C117 A1IJ4 2  
A1IJ4 C118 C2  C 0 0 N N N N Y N 35.693 5.814 20.357 -3.781 -0.458 -0.045 C118 A1IJ4 3  
A1IJ4 C119 C3  C 0 0 N N N N Y N 35.403 6.317 21.697 -2.504 0.381  0.034  C119 A1IJ4 4  
A1IJ4 C120 C4  C 0 0 N N N N Y N 34.952 7.807 21.664 -1.285 -0.530 -0.125 C120 A1IJ4 5  
A1IJ4 C121 C5  C 0 0 N N N N Y N 33.723 8.006 20.811 -0.008 0.310  -0.047 C121 A1IJ4 6  
A1IJ4 C122 C6  C 0 0 Y N N N Y N 31.412 7.276 20.818 2.353  0.051  -0.149 C122 A1IJ4 7  
A1IJ4 C123 C7  C 0 0 Y N N N N N 30.360 6.643 21.441 2.454  1.423  0.036  C123 A1IJ4 8  
A1IJ4 N31  N1  N 0 1 N N N N Y N 36.230 4.457 20.409 -4.949 0.413  0.107  N31  A1IJ4 9  
A1IJ4 O71  O2  O 0 1 N N N N Y N 32.622 7.413 21.505 1.131  -0.541 -0.195 O71  A1IJ4 10 
A1IJ4 C124 C8  C 0 0 Y N N N Y N 31.287 7.744 19.525 3.501  -0.714 -0.292 C124 A1IJ4 11 
A1IJ4 C125 C9  C 0 0 Y N N N N N 29.166 6.476 20.753 3.698  2.022  0.083  C125 A1IJ4 12 
A1IJ4 C126 C10 C 0 0 Y N N N N N 29.032 6.948 19.452 4.841  1.257  -0.055 C126 A1IJ4 13 
A1IJ4 C127 C11 C 0 0 Y N N N Y N 30.085 7.580 18.824 4.743  -0.108 -0.250 C127 A1IJ4 14 
A1IJ4 C128 C12 C 0 0 N N N N Y N 30.031 8.012 17.382 5.991  -0.940 -0.399 C128 A1IJ4 15 
A1IJ4 N    N   N 0 1 N N N Y Y N 28.699 8.220 16.831 6.428  -1.408 0.923  N30  A1IJ4 16 
A1IJ4 H1   H1  H 0 1 N N N N Y N 36.431 6.474 19.877 -3.827 -0.961 -1.011 H2   A1IJ4 17 
A1IJ4 H3   H3  H 0 1 N N N N Y N 34.765 5.811 19.766 -3.777 -1.202 0.752  H3   A1IJ4 18 
A1IJ4 H4   H4  H 0 1 N N N N Y N 34.599 5.710 22.140 -2.509 1.125  -0.763 H4   A1IJ4 19 
A1IJ4 H5   H5  H 0 1 N N N N Y N 36.309 6.232 22.314 -2.459 0.884  1.000  H5   A1IJ4 20 
A1IJ4 H6   H6  H 0 1 N N N N Y N 35.771 8.417 21.255 -1.281 -1.273 0.672  H6   A1IJ4 21 
A1IJ4 H7   H7  H 0 1 N N N N Y N 34.729 8.133 22.690 -1.330 -1.032 -1.091 H7   A1IJ4 22 
A1IJ4 H8   H8  H 0 1 N N N N Y N 33.859 7.518 19.835 -0.013 1.053  -0.844 H8   A1IJ4 23 
A1IJ4 H9   H9  H 0 1 N N N N Y N 33.539 9.080 20.661 0.037  0.812  0.919  H9   A1IJ4 24 
A1IJ4 H10  H10 H 0 1 N N N N N N 30.463 6.281 22.453 1.562  2.021  0.143  H10  A1IJ4 25 
A1IJ4 H11  H11 H 0 1 N N N N Y N 36.629 4.121 21.262 -4.828 1.367  0.234  H11  A1IJ4 26 
A1IJ4 H12  H12 H 0 1 N N N N Y N 32.121 8.240 19.051 3.425  -1.781 -0.435 H12  A1IJ4 27 
A1IJ4 H13  H13 H 0 1 N N N N N N 28.336 5.977 21.231 3.777  3.090  0.227  H13  A1IJ4 28 
A1IJ4 H14  H14 H 0 1 N N N N N N 28.096 6.819 18.929 5.813  1.727  -0.018 H14  A1IJ4 29 
A1IJ4 H15  H15 H 0 1 N N N N Y N 30.528 7.238 16.779 5.782  -1.798 -1.037 H15  A1IJ4 30 
A1IJ4 H16  H16 H 0 1 N N N N Y N 30.585 8.958 17.292 6.778  -0.335 -0.849 H16  A1IJ4 31 
A1IJ4 H    H   H 0 1 N N N Y Y N 28.774 8.503 15.875 7.264  -1.968 0.850  H17  A1IJ4 32 
A1IJ4 H2   H2  H 0 1 N Y N Y Y N 28.179 7.368 16.887 6.566  -0.632 1.554  H18  A1IJ4 33 
A1IJ4 OXT  OXT O 0 1 N Y N N Y Y 36.793 2.426 19.591 -7.263 0.692  0.205  O1   A1IJ4 34 
A1IJ4 HXT  HXT H 0 1 N Y N N Y Y 36.760 1.903 18.798 -8.133 0.271  0.168  H1   A1IJ4 35 
# 
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 
A1IJ4 N    C128 SING N N 1  
A1IJ4 C128 C127 SING N N 2  
A1IJ4 O    C    DOUB N N 3  
A1IJ4 C127 C126 DOUB Y N 4  
A1IJ4 C127 C124 SING Y N 5  
A1IJ4 C    N31  SING N N 6  
A1IJ4 C126 C125 SING Y N 7  
A1IJ4 C124 C122 DOUB Y N 8  
A1IJ4 C118 N31  SING N N 9  
A1IJ4 C118 C119 SING N N 10 
A1IJ4 C125 C123 DOUB Y N 11 
A1IJ4 C121 O71  SING N N 12 
A1IJ4 C121 C120 SING N N 13 
A1IJ4 C122 C123 SING Y N 14 
A1IJ4 C122 O71  SING N N 15 
A1IJ4 C120 C119 SING N N 16 
A1IJ4 C118 H1   SING N N 17 
A1IJ4 C118 H3   SING N N 18 
A1IJ4 C119 H4   SING N N 19 
A1IJ4 C119 H5   SING N N 20 
A1IJ4 C120 H6   SING N N 21 
A1IJ4 C120 H7   SING N N 22 
A1IJ4 C121 H8   SING N N 23 
A1IJ4 C121 H9   SING N N 24 
A1IJ4 C123 H10  SING N N 25 
A1IJ4 N31  H11  SING N N 26 
A1IJ4 C124 H12  SING N N 27 
A1IJ4 C125 H13  SING N N 28 
A1IJ4 C126 H14  SING N N 29 
A1IJ4 C128 H15  SING N N 30 
A1IJ4 C128 H16  SING N N 31 
A1IJ4 N    H    SING N N 32 
A1IJ4 N    H2   SING N N 33 
A1IJ4 C    OXT  SING N N 34 
A1IJ4 OXT  HXT  SING N N 35 
# 
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 
A1IJ4 InChI            InChI                1.06  "InChI=1S/C12H18N2O3/c13-9-10-4-3-5-11(8-10)17-7-2-1-6-14-12(15)16/h3-5,8,14H,1-2,6-7,9,13H2,(H,15,16)" 
A1IJ4 InChIKey         InChI                1.06  PPXAKERDFHSDMN-UHFFFAOYSA-N                                                                             
A1IJ4 SMILES_CANONICAL CACTVS               3.385 "NCc1cccc(OCCCCNC(O)=O)c1"                                                                              
A1IJ4 SMILES           CACTVS               3.385 "NCc1cccc(OCCCCNC(O)=O)c1"                                                                              
A1IJ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)OCCCCNC(=O)O)CN"                                                                            
A1IJ4 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)OCCCCNC(=O)O)CN"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IJ4 
_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-[3-(aminomethyl)phenoxy]butylcarbamic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IJ4 "Create component" 2024-08-06 PDBE 
A1IJ4 "Initial release"  2024-08-14 RCSB 
A1IJ4 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IJ4 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
