data_A1LWQ
# 
_chem_comp.id                                    A1LWQ 
_chem_comp.name                                  "3-(4-aminophenyl)-2-oxidanylidene-propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-16 
_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                        179.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LWQ 
_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        8XQZ 
_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_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 
A1LWQ C10 C1 C 0 1 N N N N N N 3.609 -3.790 81.225 -3.219 -0.027 0.001  C10 A1LWQ 1  
A1LWQ C01 C2 C 0 1 Y N N N N N 6.785 -6.064 84.880 2.579  0.026  1.202  C01 A1LWQ 2  
A1LWQ C02 C3 C 0 1 Y N N N N N 6.895 -5.661 83.558 1.254  0.415  1.203  C02 A1LWQ 3  
A1LWQ C03 C4 C 0 1 Y N N N N N 5.790 -5.684 82.716 0.591  0.621  0.007  C03 A1LWQ 4  
A1LWQ C04 C5 C 0 1 Y N N N N N 4.579 -6.152 83.203 1.253  0.439  -1.194 C04 A1LWQ 5  
A1LWQ C05 C6 C 0 1 Y N N N N N 4.457 -6.548 84.524 2.578  0.050  -1.202 C05 A1LWQ 6  
A1LWQ C06 C7 C 0 1 Y N N N N N 5.559 -6.503 85.364 3.247  -0.158 -0.002 C06 A1LWQ 7  
A1LWQ C08 C8 C 0 1 N N N N N N 5.968 -5.242 81.260 -0.855 1.045  0.011  C08 A1LWQ 8  
A1LWQ C09 C9 C 0 1 N N N N N N 4.912 -4.330 80.606 -1.736 -0.177 -0.001 C09 A1LWQ 9  
A1LWQ N07 N1 N 0 1 N N N N N N 5.429 -6.939 86.744 4.589  -0.545 -0.006 N07 A1LWQ 10 
A1LWQ O11 O1 O 0 1 N N N N N N 5.155 -4.017 79.491 -1.241 -1.279 -0.012 O11 A1LWQ 11 
A1LWQ O12 O2 O 0 1 N N N N N N 3.032 -2.744 80.776 -3.716 1.079  0.007  O12 A1LWQ 12 
A1LWQ O13 O3 O 0 1 N N N N N N 3.051 -4.374 82.188 -4.006 -1.119 -0.010 O13 A1LWQ 13 
A1LWQ H1  H1 H 0 1 N N N N N N 7.647 -6.037 85.530 3.097  -0.130 2.137  H1  A1LWQ 14 
A1LWQ H2  H2 H 0 1 N N N N N N 7.849 -5.326 83.179 0.734  0.558  2.139  H2  A1LWQ 15 
A1LWQ H3  H3 H 0 1 N N N N N N 3.724 -6.208 82.546 0.733  0.601  -2.126 H3  A1LWQ 16 
A1LWQ H4  H4 H 0 1 N N N N N N 3.505 -6.892 84.900 3.095  -0.092 -2.140 H4  A1LWQ 17 
A1LWQ H5  H5 H 0 1 N N N N N N 6.020 -6.158 80.652 -1.059 1.631  0.907  H5  A1LWQ 18 
A1LWQ H6  H6 H 0 1 N N N N N N 6.929 -4.710 81.203 -1.059 1.649  -0.873 H6  A1LWQ 19 
A1LWQ H7  H7 H 0 1 N N N N N N 6.309 -6.843 87.209 5.055  -0.686 0.832  H7  A1LWQ 20 
A1LWQ H8  H8 H 0 1 N N N N N N 4.744 -6.377 87.208 5.054  -0.673 -0.848 H8  A1LWQ 21 
A1LWQ H9  H9 H 0 1 N N N N N N 2.257 -3.909 82.424 -4.962 -0.971 -0.008 H9  A1LWQ 22 
# 
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 
A1LWQ O11 C09 DOUB N N 1  
A1LWQ C09 C10 SING N N 2  
A1LWQ C09 C08 SING N N 3  
A1LWQ O12 C10 DOUB N N 4  
A1LWQ C10 O13 SING N N 5  
A1LWQ C08 C03 SING N N 6  
A1LWQ C03 C04 DOUB Y N 7  
A1LWQ C03 C02 SING Y N 8  
A1LWQ C04 C05 SING Y N 9  
A1LWQ C02 C01 DOUB Y N 10 
A1LWQ C05 C06 DOUB Y N 11 
A1LWQ C01 C06 SING Y N 12 
A1LWQ C06 N07 SING N N 13 
A1LWQ C01 H1  SING N N 14 
A1LWQ C02 H2  SING N N 15 
A1LWQ C04 H3  SING N N 16 
A1LWQ C05 H4  SING N N 17 
A1LWQ C08 H5  SING N N 18 
A1LWQ C08 H6  SING N N 19 
A1LWQ N07 H7  SING N N 20 
A1LWQ N07 H8  SING N N 21 
A1LWQ O13 H9  SING N N 22 
# 
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 
A1LWQ InChI            InChI                1.06  "InChI=1S/C9H9NO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5,10H2,(H,12,13)" 
A1LWQ InChIKey         InChI                1.06  HWDZIRSKXFAMFU-UHFFFAOYSA-N                                                
A1LWQ SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(CC(=O)C(O)=O)cc1"                                                  
A1LWQ SMILES           CACTVS               3.385 "Nc1ccc(CC(=O)C(O)=O)cc1"                                                  
A1LWQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)C(=O)O)N"                                                  
A1LWQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)C(=O)O)N"                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1LWQ 
_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-(4-aminophenyl)-2-oxidanylidene-propanoic 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 
A1LWQ "Create component" 2024-01-16 PDBJ 
A1LWQ "Initial release"  2025-01-15 RCSB 
# 
