data_A1BUB
# 
_chem_comp.id                                    A1BUB 
_chem_comp.name                                  "2-hydroxy-4-methylbenzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-methyl salicylic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-22 
_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                        152.147 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BUB 
_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        9MY5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BUB C01  C1 C 0 1 N N N N N N -2.598 -2.068 -7.175 3.739  -0.147 0.002  C01  A1BUB 1  
A1BUB C02  C2 C 0 1 Y N N N N N -3.994 -2.604 -6.891 2.233  -0.180 0.003  C02  A1BUB 2  
A1BUB C03  C3 C 0 1 Y N N N N N -4.803 -2.965 -7.960 1.521  1.003  0.015  C03  A1BUB 3  
A1BUB C04  C4 C 0 1 Y N N N N N -6.069 -3.455 -7.716 0.134  0.980  0.015  C04  A1BUB 4  
A1BUB C05  C5 C 0 1 Y N N N N N -6.485 -3.569 -6.392 -0.540 -0.249 0.004  C05  A1BUB 5  
A1BUB C06  C6 C 0 1 Y N N N N N -5.673 -3.208 -5.329 0.193  -1.439 -0.008 C06  A1BUB 6  
A1BUB C07  C7 C 0 1 Y N N N N N -4.420 -2.717 -5.579 1.570  -1.397 -0.014 C07  A1BUB 7  
A1BUB C08  C8 C 0 1 N N N N N N -7.854 -4.108 -6.055 -2.014 -0.286 0.005  C08  A1BUB 8  
A1BUB O09  O1 O 0 1 N N N N N N -8.190 -4.122 -4.855 -2.648 0.750  0.016  O09  A1BUB 9  
A1BUB O10  O2 O 0 1 N N N N N N -8.617 -4.537 -6.953 -2.658 -1.470 -0.006 O10  A1BUB 10 
A1BUB O11  O3 O 0 1 N N N N N N -6.896 -3.838 -8.797 -0.567 2.141  0.028  O11  A1BUB 11 
A1BUB H013 H1 H 0 0 N N N N N N -2.640 -0.974 -7.283 4.102  -0.125 -1.026 H013 A1BUB 12 
A1BUB H012 H2 H 0 0 N N N N N N -1.929 -2.329 -6.342 4.084  0.743  0.528  H012 A1BUB 13 
A1BUB H011 H3 H 0 0 N N N N N N -2.216 -2.514 -8.105 4.122  -1.037 0.503  H011 A1BUB 14 
A1BUB H031 H4 H 0 0 N N N N N N -4.444 -2.863 -8.974 2.045  1.947  0.023  H031 A1BUB 15 
A1BUB H061 H5 H 0 0 N N N N N N -6.025 -3.313 -4.313 -0.319 -2.390 -0.017 H061 A1BUB 16 
A1BUB H071 H6 H 0 0 N N N N N N -3.774 -2.422 -4.765 2.136  -2.317 -0.028 H071 A1BUB 17 
A1BUB H1   H7 H 0 1 N N N N N N -9.426 -4.845 -6.561 -3.625 -1.444 -0.004 H1   A1BUB 18 
A1BUB H111 H8 H 0 0 N N N N N N -7.729 -4.151 -8.464 -0.771 2.487  -0.852 H111 A1BUB 19 
# 
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 
A1BUB C02 C01  SING N N 1  
A1BUB C03 C02  DOUB Y N 2  
A1BUB C04 C03  SING Y N 3  
A1BUB C07 C06  DOUB Y N 4  
A1BUB C06 C05  SING Y N 5  
A1BUB C08 C05  SING N N 6  
A1BUB O09 C08  DOUB N N 7  
A1BUB O10 C08  SING N N 8  
A1BUB C05 C04  DOUB Y N 9  
A1BUB O11 C04  SING N N 10 
A1BUB C02 C07  SING Y N 11 
A1BUB C01 H013 SING N N 12 
A1BUB C01 H012 SING N N 13 
A1BUB C01 H011 SING N N 14 
A1BUB C03 H031 SING N N 15 
A1BUB C06 H061 SING N N 16 
A1BUB C07 H071 SING N N 17 
A1BUB O10 H1   SING N N 18 
A1BUB O11 H111 SING N N 19 
# 
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 
A1BUB SMILES           ACDLabs              14.52   "OC(=O)c1ccc(C)cc1O"                                               
A1BUB InChI            InChI                1.06    "InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)" 
A1BUB InChIKey         InChI                1.06    NJESAXZANHETJV-UHFFFAOYSA-N                                        
A1BUB SMILES_CANONICAL CACTVS               3.385   "Cc1ccc(C(O)=O)c(O)c1"                                             
A1BUB SMILES           CACTVS               3.385   "Cc1ccc(C(O)=O)c(O)c1"                                             
A1BUB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(c(c1)O)C(=O)O"                                             
A1BUB SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(c(c1)O)C(=O)O"                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BUB "SYSTEMATIC NAME" ACDLabs              14.52   "2-hydroxy-4-methylbenzoic acid"   
A1BUB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-methyl-2-oxidanyl-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 
A1BUB "Create component" 2025-01-22 RCSB 
A1BUB "Initial release"  2025-03-26 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1BUB 
_pdbx_chem_comp_synonyms.name         "4-methyl salicylic acid" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
