data_A1ABE
# 
_chem_comp.id                                    A1ABE 
_chem_comp.name                                  "(3M)-3-(furan-2-yl)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-04 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        188.179 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ABE 
_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        7GSW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1ABE C10  C1  C 0 1 Y N N N N N -28.498 33.443 -10.148 -1.976 0.011  0.002  C10  A1ABE 1  
A1ABE C13  C2  C 0 1 Y N N N N N -30.658 34.014 -10.642 -4.194 -0.119 0.004  C13  A1ABE 2  
A1ABE C02  C3  C 0 1 N N N N N N -26.303 29.152 -8.413  2.928  -0.831 0.001  C02  A1ABE 3  
A1ABE C04  C4  C 0 1 Y N N N N N -26.157 30.668 -8.950  1.788  0.109  0.000  C04  A1ABE 4  
A1ABE C05  C5  C 0 1 Y N N N N N -24.920 31.331 -9.089  2.017  1.488  -0.001 C05  A1ABE 5  
A1ABE C06  C6  C 0 1 Y N N N N N -24.843 32.669 -9.576  0.953  2.367  -0.002 C06  A1ABE 6  
A1ABE C07  C7  C 0 1 Y N N N N N -26.008 33.372 -9.919  -0.343 1.892  -0.001 C07  A1ABE 7  
A1ABE C08  C8  C 0 1 Y N N N N N -27.278 32.752 -9.763  -0.587 0.517  0.001  C08  A1ABE 8  
A1ABE C09  C9  C 0 1 Y N N N N N -27.305 31.415 -9.306  0.482  -0.377 -0.004 C09  A1ABE 9  
A1ABE C12  C10 C 0 1 Y N N N N N -29.813 35.049 -11.013 -3.685 -1.367 -0.004 C12  A1ABE 10 
A1ABE C14  C11 C 0 1 Y N N N N N -29.808 32.981 -10.086 -3.102 0.772  0.002  C14  A1ABE 11 
A1ABE O01  O1  O 0 1 N N N N N N -27.465 28.687 -8.365  2.727  -2.029 0.003  O01  A1ABE 12 
A1ABE O03  O2  O 0 1 N N N N N N -25.269 28.532 -8.079  4.190  -0.359 0.000  O03  A1ABE 13 
A1ABE O11  O3  O 0 1 Y N N N N N -28.513 34.701 -10.729 -2.345 -1.285 -0.002 O11  A1ABE 14 
A1ABE H131 H1  H 0 0 N N N N N N -31.733 33.984 -10.746 -5.241 0.147  0.004  H131 A1ABE 15 
A1ABE H051 H2  H 0 0 N N N N N N -24.011 30.814 -8.821  3.029  1.866  -0.002 H051 A1ABE 16 
A1ABE H061 H3  H 0 0 N N N N N N -23.880 33.146 -9.682  1.136  3.432  -0.002 H061 A1ABE 17 
A1ABE H071 H4  H 0 0 N N N N N N -25.940 34.380 -10.300 -1.171 2.586  0.004  H071 A1ABE 18 
A1ABE H091 H5  H 0 0 N N N N N N -28.267 30.931 -9.223  0.299  -1.441 -0.008 H091 A1ABE 19 
A1ABE H121 H6  H 0 0 N N N N N N -30.127 35.983 -11.456 -4.260 -2.282 -0.008 H121 A1ABE 20 
A1ABE H141 H7  H 0 0 N N N N N N -30.132 32.028 -9.695  -3.151 1.850  0.002  H141 A1ABE 21 
A1ABE H1   H8  H 0 1 N N N N N N -25.503 27.659 -7.786  4.903  -1.013 0.001  H1   A1ABE 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 
A1ABE C12 O11  SING Y N 1  
A1ABE C12 C13  DOUB Y N 2  
A1ABE O11 C10  SING Y N 3  
A1ABE C13 C14  SING Y N 4  
A1ABE C10 C14  DOUB Y N 5  
A1ABE C10 C08  SING N N 6  
A1ABE C07 C08  DOUB Y N 7  
A1ABE C07 C06  SING Y N 8  
A1ABE C08 C09  SING Y N 9  
A1ABE C06 C05  DOUB Y N 10 
A1ABE C09 C04  DOUB Y N 11 
A1ABE C05 C04  SING Y N 12 
A1ABE C04 C02  SING N N 13 
A1ABE C02 O01  DOUB N N 14 
A1ABE C02 O03  SING N N 15 
A1ABE C13 H131 SING N N 16 
A1ABE C05 H051 SING N N 17 
A1ABE C06 H061 SING N N 18 
A1ABE C07 H071 SING N N 19 
A1ABE C09 H091 SING N N 20 
A1ABE C12 H121 SING N N 21 
A1ABE C14 H141 SING N N 22 
A1ABE O03 H1   SING N N 23 
# 
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 
A1ABE SMILES           ACDLabs              12.01 "O=C(O)c1cccc(c1)c1ccco1"                                                 
A1ABE InChI            InChI                1.06  "InChI=1S/C11H8O3/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1-7H,(H,12,13)" 
A1ABE InChIKey         InChI                1.06  RQVVFGRDMHDHNI-UHFFFAOYSA-N                                               
A1ABE SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cccc(c1)c2occc2"                                                 
A1ABE SMILES           CACTVS               3.385 "OC(=O)c1cccc(c1)c2occc2"                                                 
A1ABE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)O)c2ccco2"                                               
A1ABE SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)O)c2ccco2"                                               
# 
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 
A1ABE "SYSTEMATIC NAME" ACDLabs              12.01 "(3M)-3-(furan-2-yl)benzoic acid" 
A1ABE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(furan-2-yl)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 
A1ABE "Create component" 2024-01-04 RCSB 
A1ABE "Initial release"  2024-01-24 RCSB 
# 
