data_A1LXW
# 
_chem_comp.id                                    A1LXW 
_chem_comp.name                                  "3-methyl-4-oxidanyl-benzoic 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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-06 
_chem_comp.pdbx_modified_date                    2024-04-26 
_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                     A1LXW 
_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        8Y2S 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LXW C01 C1 C 0 1 N N N N N N 15.575 161.297 0.811  -2.346 1.922  0.011  C01  A1LXW 1  
A1LXW C02 C2 C 0 1 Y N N N N N 16.755 161.884 1.550  -1.382 0.764  0.010  C02  A1LXW 2  
A1LXW C03 C3 C 0 1 Y N N N N N 17.745 161.070 2.084  -1.864 -0.540 0.016  C03  A1LXW 3  
A1LXW C04 C4 C 0 1 Y N N N N N 18.818 161.639 2.757  -0.979 -1.612 0.016  C04  A1LXW 4  
A1LXW C05 C5 C 0 1 Y N N N N N 18.901 163.016 2.895  0.379  -1.386 0.009  C05  A1LXW 5  
A1LXW C06 C6 C 0 1 Y N N N N N 17.910 163.820 2.355  0.868  -0.076 0.002  C06  A1LXW 6  
A1LXW C07 C7 C 0 1 Y N N N N N 16.841 163.256 1.685  -0.026 0.999  -0.003 C07  A1LXW 7  
A1LXW C08 C8 C 0 1 N N N N N N 17.977 165.321 2.488  2.322  0.170  -0.004 C08  A1LXW 8  
A1LXW O09 O1 O 0 1 N N N N N N 19.092 165.885 2.626  3.181  -0.867 -0.005 O09  A1LXW 9  
A1LXW O10 O2 O 0 1 N N N N N N 16.914 165.993 2.445  2.744  1.309  -0.010 O10  A1LXW 10 
A1LXW O11 O3 O 0 1 N N N N N N 17.659 159.671 1.945  -3.202 -0.767 0.024  O11  A1LXW 11 
A1LXW H1  H1 H 0 0 N N N N N N 15.818 161.211 -0.258 -2.587 2.195  -1.017 H012 A1LXW 12 
A1LXW H2  H2 H 0 0 N N N N N N 15.347 160.300 1.217  -3.259 1.635  0.534  H011 A1LXW 13 
A1LXW H3  H3 H 0 0 N N N N N N 14.701 161.953 0.937  -1.890 2.774  0.516  H013 A1LXW 14 
A1LXW H4  H4 H 0 0 N N N N N N 19.589 161.008 3.174  -1.357 -2.624 0.021  H041 A1LXW 15 
A1LXW H5  H5 H 0 0 N N N N N N 19.734 163.460 3.421  1.066  -2.219 0.009  H051 A1LXW 16 
A1LXW H6  H6 H 0 0 N N N N N N 16.072 163.889 1.267  0.347  2.012  -0.012 H071 A1LXW 17 
A1LXW H7  H7 H 0 1 N N N N N N 18.967 166.825 2.684  4.125  -0.656 -0.009 H1   A1LXW 18 
A1LXW H8  H8 H 0 0 N N N N N N 18.409 159.264 2.363  -3.594 -0.836 -0.858 H111 A1LXW 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 
A1LXW C01 C02 SING N N 1  
A1LXW C02 C07 DOUB Y N 2  
A1LXW C02 C03 SING Y N 3  
A1LXW C07 C06 SING Y N 4  
A1LXW O11 C03 SING N N 5  
A1LXW C03 C04 DOUB Y N 6  
A1LXW C06 C08 SING N N 7  
A1LXW C06 C05 DOUB Y N 8  
A1LXW O10 C08 DOUB N N 9  
A1LXW C08 O09 SING N N 10 
A1LXW C04 C05 SING Y N 11 
A1LXW C01 H1  SING N N 12 
A1LXW C01 H2  SING N N 13 
A1LXW C01 H3  SING N N 14 
A1LXW C04 H4  SING N N 15 
A1LXW C05 H5  SING N N 16 
A1LXW C07 H6  SING N N 17 
A1LXW O09 H7  SING N N 18 
A1LXW O11 H8  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 
A1LXW InChI            InChI                1.06  "InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)" 
A1LXW InChIKey         InChI                1.06  LTFHNKUKQYVHDX-UHFFFAOYSA-N                                        
A1LXW SMILES_CANONICAL CACTVS               3.385 "Cc1cc(ccc1O)C(O)=O"                                               
A1LXW SMILES           CACTVS               3.385 "Cc1cc(ccc1O)C(O)=O"                                               
A1LXW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1O)C(=O)O"                                               
A1LXW SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1O)C(=O)O"                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1LXW 
_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-methyl-4-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 
A1LXW "Create component" 2024-02-06 PDBJ 
A1LXW "Initial release"  2024-05-01 RCSB 
# 
