data_A1IAW
# 
_chem_comp.id                                    A1IAW 
_chem_comp.name                                  "2-azanyl-3-ethoxy-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-amino-3-ethoxybenzoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-09 
_chem_comp.pdbx_modified_date                    2024-10-04 
_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                        181.189 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAW 
_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        9F96 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IAW N1  N1  N 0 1 N N N N N N -2.490 -26.189 -21.631 0.228  1.867  -0.020 N1  A1IAW 1  
A1IAW C4  C1  C 0 1 Y N N N N N -0.094 -25.417 -24.294 -1.103 -1.559 0.019  C4  A1IAW 2  
A1IAW C5  C2  C 0 1 Y N N N N N -0.045 -24.040 -24.234 0.068  -2.301 0.031  C5  A1IAW 3  
A1IAW C6  C3  C 0 1 Y N N N N N -0.819 -23.361 -23.314 1.292  -1.671 0.026  C6  A1IAW 4  
A1IAW C7  C4  C 0 1 Y N N N N N -1.672 -24.034 -22.425 1.360  -0.273 0.009  C7  A1IAW 5  
A1IAW C8  C5  C 0 1 N N N N N N -2.517 -23.198 -21.493 2.667  0.405  0.004  C8  A1IAW 6  
A1IAW C1  C6  C 0 1 N N N N N N 1.048  -28.395 -23.495 -4.614 0.780  -0.021 C1  A1IAW 7  
A1IAW C2  C7  C 0 1 N N N N N N -0.261 -28.335 -24.143 -3.434 -0.193 -0.005 C2  A1IAW 8  
A1IAW C3  C8  C 0 1 Y N N N N N -0.951 -26.111 -23.459 -1.055 -0.177 0.002  C3  A1IAW 9  
A1IAW C9  C9  C 0 1 Y N N N N N -1.727 -25.435 -22.502 0.175  0.478  -0.004 C9  A1IAW 10 
A1IAW O1  O1  O 0 1 N N N N N N -1.121 -27.473 -23.422 -2.209 0.543  -0.011 O1  A1IAW 11 
A1IAW O2  O2  O 0 1 N N N N N N -3.276 -23.764 -20.662 3.800  -0.316 -0.105 O2  A1IAW 12 
A1IAW O3  O3  O 0 1 N N N N N N -2.507 -21.941 -21.671 2.724  1.615  0.097  O3  A1IAW 13 
A1IAW H10 H1  H 0 1 N N N N N N -2.986 -25.582 -21.010 -0.588 2.383  -0.111 H10 A1IAW 14 
A1IAW H9  H2  H 0 1 N N N N N N -3.143 -26.740 -22.151 1.081  2.321  0.063  H9  A1IAW 15 
A1IAW H6  H3  H 0 1 N N N N N N 0.535  -25.952 -24.991 -2.058 -2.064 0.018  H6  A1IAW 16 
A1IAW H7  H4  H 0 1 N N N N N N 0.599  -23.493 -24.907 0.020  -3.380 0.045  H7  A1IAW 17 
A1IAW H8  H5  H 0 1 N N N N N N -0.767 -22.283 -23.277 2.201  -2.255 0.036  H8  A1IAW 18 
A1IAW H2  H6  H 0 1 N N N N N N 1.708  -29.067 -24.063 -4.570 1.419  0.861  H2  A1IAW 19 
A1IAW H3  H7  H 0 1 N N N N N N 1.489  -27.388 -23.465 -4.565 1.396  -0.919 H3  A1IAW 20 
A1IAW H1  H8  H 0 1 N N N N N N 0.932  -28.775 -22.469 -5.548 0.218  -0.017 H1  A1IAW 21 
A1IAW H4  H9  H 0 1 N N N N N N -0.142 -27.956 -25.169 -3.483 -0.810 0.892  H4  A1IAW 22 
A1IAW H5  H10 H 0 1 N N N N N N -0.699 -29.344 -24.173 -3.477 -0.832 -0.888 H5  A1IAW 23 
A1IAW H11 H11 H 0 1 N N N N N N -3.807 -23.111 -20.221 4.634  0.173  -0.104 H11 A1IAW 24 
# 
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 
A1IAW C4 C5  DOUB Y N 1  
A1IAW C4 C3  SING Y N 2  
A1IAW C5 C6  SING Y N 3  
A1IAW C2 C1  SING N N 4  
A1IAW C2 O1  SING N N 5  
A1IAW C3 O1  SING N N 6  
A1IAW C3 C9  DOUB Y N 7  
A1IAW C6 C7  DOUB Y N 8  
A1IAW C9 C7  SING Y N 9  
A1IAW C9 N1  SING N N 10 
A1IAW C7 C8  SING N N 11 
A1IAW O3 C8  DOUB N N 12 
A1IAW C8 O2  SING N N 13 
A1IAW N1 H10 SING N N 14 
A1IAW N1 H9  SING N N 15 
A1IAW C4 H6  SING N N 16 
A1IAW C5 H7  SING N N 17 
A1IAW C6 H8  SING N N 18 
A1IAW C1 H2  SING N N 19 
A1IAW C1 H3  SING N N 20 
A1IAW C1 H1  SING N N 21 
A1IAW C2 H4  SING N N 22 
A1IAW C2 H5  SING N N 23 
A1IAW O2 H11 SING N N 24 
# 
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 
A1IAW InChI            InChI                1.06  "InChI=1S/C9H11NO3/c1-2-13-7-5-3-4-6(8(7)10)9(11)12/h3-5H,2,10H2,1H3,(H,11,12)" 
A1IAW InChIKey         InChI                1.06  XAMRRIIZJBMPND-UHFFFAOYSA-N                                                     
A1IAW SMILES_CANONICAL CACTVS               3.385 "CCOc1cccc(C(O)=O)c1N"                                                          
A1IAW SMILES           CACTVS               3.385 "CCOc1cccc(C(O)=O)c1N"                                                          
A1IAW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1cccc(c1N)C(=O)O"                                                          
A1IAW SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1cccc(c1N)C(=O)O"                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IAW 
_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        "2-azanyl-3-ethoxy-benzoic 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 
A1IAW "Create component" 2024-05-09 PDBE 
A1IAW "Initial release"  2024-10-09 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IAW 
_pdbx_chem_comp_synonyms.name         "2-amino-3-ethoxybenzoic acid" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
