data_A1E9U
# 
_chem_comp.id                                    A1E9U 
_chem_comp.name                                  "2-chloranyl-5-(methylamino)benzoic acid" 
_chem_comp.type                                  "peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H8 Cl N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2026-05-13 
_chem_comp.pdbx_modified_date                    2026-07-17 
_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                        185.608 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1E9U 
_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        26NL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1E9U C34  C1  C  0 1 N N N Y N N 80.413 124.349 108.490 -4.398 0.111  -0.001 C34  A1E9U 1  
A1E9U C45  C2  C  0 1 Y N N N Y N 78.834 123.336 106.791 -1.939 -0.204 -0.000 C45  A1E9U 2  
A1E9U C46  C3  C  0 1 Y N N N N N 78.360 122.091 107.143 -1.782 1.178  -0.000 C46  A1E9U 3  
A1E9U C47  C4  C  0 1 Y N N N N N 77.075 121.703 106.765 -0.517 1.734  0.000  C47  A1E9U 4  
A1E9U C48  C5  C  0 1 Y N N N N N 76.259 122.570 106.032 0.600  0.922  0.000  C48  A1E9U 5  
A1E9U C49  C6  C  0 1 Y N N N Y N 76.738 123.820 105.681 0.453  -0.468 0.000  C49  A1E9U 6  
A1E9U C50  C7  C  0 1 Y N N N Y N 78.020 124.204 106.063 -0.826 -1.029 0.006  C50  A1E9U 7  
A1E9U C51  C8  C  0 1 N N N N Y Y 75.919 124.848 104.871 1.645  -1.339 -0.001 C51  A1E9U 8  
A1E9U N06  N1  N  0 1 N N N Y Y N 80.186 123.760 107.181 -3.221 -0.761 -0.001 N06  A1E9U 9  
A1E9U O07  O1  O  0 1 N N N N N Y 76.457 125.458 104.018 2.756  -0.849 -0.001 O07  A1E9U 10 
A1E9U CL01 CL1 CL 0 0 N N N N N N 74.619 122.023 105.570 2.187  1.627  -0.000 CL01 A1E9U 11 
A1E9U H1   H1  H  0 1 N N N N N N 81.478 124.601 108.600 -5.302 -0.499 -0.002 H1   A1E9U 12 
A1E9U H2   H2  H  0 1 N N N N N N 79.808 125.262 108.591 -4.385 0.740  0.889  H2   A1E9U 13 
A1E9U H3   H3  H  0 1 N N N N N N 80.124 123.630 109.271 -4.384 0.740  -0.891 H3   A1E9U 14 
A1E9U H4   H4  H  0 1 N N N N N N 78.983 121.416 107.711 -2.651 1.818  -0.001 H4   A1E9U 15 
A1E9U H5   H5  H  0 1 N N N N N N 76.707 120.726 107.040 -0.402 2.808  0.000  H5   A1E9U 16 
A1E9U H6   H6  H  0 1 N N N N N N 78.388 125.183 105.793 -0.946 -2.102 0.006  H6   A1E9U 17 
A1E9U H8   H8  H  0 1 N N N N N N 80.770 122.951 107.123 -3.331 -1.725 -0.001 H8   A1E9U 18 
A1E9U O1   O1  O  0 1 N Y N N N Y 74.505 125.111 105.135 1.500  -2.679 -0.001 O1   A1E9U 19 
A1E9U H11  H11 H  0 1 N Y N N N N 74.192 125.784 104.542 2.309  -3.208 -0.001 H11  A1E9U 20 
# 
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 
A1E9U O07  C51 DOUB N N 1  
A1E9U C51  C49 SING N N 2  
A1E9U CL01 C48 SING N N 3  
A1E9U C49  C48 DOUB Y N 4  
A1E9U C49  C50 SING Y N 5  
A1E9U C48  C47 SING Y N 6  
A1E9U C50  C45 DOUB Y N 7  
A1E9U C47  C46 DOUB Y N 8  
A1E9U C45  C46 SING Y N 9  
A1E9U C45  N06 SING N N 10 
A1E9U N06  C34 SING N N 11 
A1E9U C34  H1  SING N N 12 
A1E9U C34  H2  SING N N 13 
A1E9U C34  H3  SING N N 14 
A1E9U C46  H4  SING N N 15 
A1E9U C47  H5  SING N N 16 
A1E9U C50  H6  SING N N 17 
A1E9U N06  H8  SING N N 18 
A1E9U C51  O1  SING N N 19 
A1E9U O1   H11 SING N N 20 
# 
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 
A1E9U InChI            InChI                1.06  "InChI=1S/C8H8ClNO2/c1-10-5-2-3-7(9)6(4-5)8(11)12/h2-4,10H,1H3,(H,11,12)" 
A1E9U InChIKey         InChI                1.06  PFYNWPASWFNCOT-UHFFFAOYSA-N                                               
A1E9U SMILES_CANONICAL CACTVS               3.385 "CNc1ccc(Cl)c(c1)C(O)=O"                                                  
A1E9U SMILES           CACTVS               3.385 "CNc1ccc(Cl)c(c1)C(O)=O"                                                  
A1E9U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1ccc(c(c1)C(=O)O)Cl"                                                  
A1E9U SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1ccc(c(c1)C(=O)O)Cl"                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1E9U 
_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-chloranyl-5-(methylamino)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 
A1E9U "Create component" 2026-05-13 PDBC 
A1E9U "Initial release"  2026-07-22 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1E9U 
_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      ? 
# 
