data_J23
# 
_chem_comp.id                                    J23 
_chem_comp.name                                  "3-[(2S)-2-azanyl-1-oxidanyl-propyl]phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-03-24 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        167.205 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J23 
_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        7EE8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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_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 
J23 C1  C1  C 0 1 N N N N N N -3.192 -15.991 10.665 3.653  0.544  -0.126 C1  J23 1  
J23 C2  C2  C 0 1 N N S N N N -2.921 -14.752 9.762  2.186  0.389  -0.532 C2  J23 2  
J23 C11 C3  C 0 1 Y N N N N N -3.018 -14.860 7.017  -0.055 -0.339 0.240  C11 J23 3  
J23 C12 C4  C 0 1 Y N N N N N -2.472 -13.780 6.319  -0.471 -1.475 -0.429 C12 J23 4  
J23 C13 C5  C 0 1 Y N N N N N -2.991 -13.383 5.109  -1.796 -1.617 -0.798 C13 J23 5  
J23 C14 C6  C 0 1 Y N N N N N -4.066 -14.063 4.570  -2.708 -0.623 -0.499 C14 J23 6  
J23 C15 C7  C 0 1 Y N N N N N -4.606 -15.139 5.249  -2.293 0.518  0.173  C15 J23 7  
J23 C17 C8  C 0 1 Y N N N N N -4.089 -15.547 6.477  -0.965 0.655  0.547  C17 J23 8  
J23 C8  C9  C 0 1 N N N N N N -2.335 -15.187 8.415  1.390  -0.187 0.640  C8  J23 9  
J23 N4  N1  N 0 1 N N N N N N -4.059 -13.874 9.648  1.638  1.703  -0.897 N4  J23 10 
J23 O10 O1  O 0 1 N N N N N N -1.285 -15.684 8.472  1.922  -1.464 0.995  O10 J23 11 
J23 O16 O2  O 0 1 N N N N N N -5.701 -15.779 4.675  -3.188 1.497  0.468  O16 J23 12 
J23 H1  H1  H 0 1 N N N N N N -3.612 -15.660 11.626 4.059  -0.431 0.145  H1  J23 13 
J23 H2  H2  H 0 1 N N N N N N -3.907 -16.660 10.164 4.220  0.954  -0.961 H2  J23 14 
J23 H3  H3  H 0 1 N N N N N N -2.249 -16.528 10.843 3.724  1.217  0.728  H3  J23 15 
J23 H4  H4  H 0 1 N N N N N N -2.126 -14.184 10.268 2.114  -0.284 -1.386 H4  J23 16 
J23 H5  H5  H 0 1 N N N N N N -1.629 -13.249 6.736  0.240  -2.253 -0.664 H5  J23 17 
J23 H6  H6  H 0 1 N N N N N N -2.560 -12.544 4.583  -2.119 -2.505 -1.321 H6  J23 18 
J23 H7  H7  H 0 1 N N N N N N -4.483 -13.755 3.622  -3.743 -0.734 -0.788 H7  J23 19 
J23 H8  H8  H 0 1 N N N N N N -4.519 -16.388 7.000  -0.639 1.543  1.070  H8  J23 20 
J23 H9  H9  H 0 1 N N N N N N -4.387 -13.632 10.561 0.690  1.619  -1.231 H9  J23 21 
J23 H10 H10 H 0 1 N N N N N N -3.791 -13.043 9.160  1.693  2.346  -0.122 H10 J23 22 
J23 H12 H12 H 0 1 N N N N N N -5.978 -16.496 5.233  -3.621 1.389  1.326  H12 J23 23 
J23 H13 H13 H 0 1 N N N N N N -2.845 -16.160 8.471  1.461  0.487  1.494  H13 J23 24 
J23 H11 H11 H 0 1 N N N N N N -1.039 -15.803 9.382  1.891  -2.116 0.282  H11 J23 25 
# 
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 
J23 C14 C13 DOUB Y N 1  
J23 C14 C15 SING Y N 2  
J23 O16 C15 SING N N 3  
J23 C13 C12 SING Y N 4  
J23 C15 C17 DOUB Y N 5  
J23 C12 C11 DOUB Y N 6  
J23 C17 C11 SING Y N 7  
J23 C11 C8  SING N N 8  
J23 C8  O10 SING N N 9  
J23 C8  C2  SING N N 10 
J23 N4  C2  SING N N 11 
J23 C2  C1  SING N N 12 
J23 C1  H1  SING N N 13 
J23 C1  H2  SING N N 14 
J23 C1  H3  SING N N 15 
J23 C2  H4  SING N N 16 
J23 C12 H5  SING N N 17 
J23 C13 H6  SING N N 18 
J23 C14 H7  SING N N 19 
J23 C17 H8  SING N N 20 
J23 N4  H9  SING N N 21 
J23 N4  H10 SING N N 22 
J23 O16 H12 SING N N 23 
J23 C8  H13 SING N N 24 
J23 O10 H11 SING N N 25 
# 
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 
J23 InChI            InChI                1.03  "InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9+/m0/s1" 
J23 InChIKey         InChI                1.03  WXFIGDLSSYIKKV-IMTBSYHQSA-N                                                           
J23 SMILES_CANONICAL CACTVS               3.385 "C[C@H](N)[C@@H](O)c1cccc(O)c1"                                                       
J23 SMILES           CACTVS               3.385 "C[CH](N)[CH](O)c1cccc(O)c1"                                                          
J23 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(c1cccc(c1)O)O)N"                                                           
J23 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(c1cccc(c1)O)O)N"                                                                
# 
_pdbx_chem_comp_identifier.comp_id           J23 
_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        "3-[(2~{S})-2-azanyl-1-oxidanyl-propyl]phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
J23 "Create component"    2021-03-24 PDBJ 
J23 "Modify linking type" 2021-11-02 PDBJ 
J23 "Initial release"     2025-03-26 RCSB 
# 
