data_M0F
# 
_chem_comp.id                                    M0F 
_chem_comp.name                                  "4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-18 
_chem_comp.pdbx_modified_date                    2023-01-27 
_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                        268.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M0F 
_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        8AFR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
M0F C6  C1  C 0 1 Y N N 116.538 203.851 -0.646 1.152  1.002  0.939  C6  M0F 1  
M0F C5  C2  C 0 1 N N N 117.850 204.500 -0.261 -0.079 1.704  1.452  C5  M0F 2  
M0F C4  C3  C 0 1 Y N N 117.964 205.290 1.017  -1.208 1.519  0.470  C4  M0F 3  
M0F C2  C4  C 0 1 Y N N 116.000 204.610 2.615  -2.271 -0.810 1.105  C2  M0F 4  
M0F O2  O1  O 0 1 N N N 112.807 201.880 -3.362 4.823  -2.136 -0.218 O2  M0F 5  
M0F C   C5  C 0 1 Y N N 116.161 205.670 4.778  -4.122 -1.411 -0.289 C   M0F 6  
M0F O   O2  O 0 1 N N N 115.677 205.861 6.041  -5.100 -2.298 -0.614 O   M0F 7  
M0F C1  C6  C 0 1 Y N N 115.503 204.813 3.894  -3.259 -1.692 0.767  C1  M0F 8  
M0F C10 C7  C 0 1 N N N 113.317 201.544 -2.300 4.621  -0.974 -0.508 C10 M0F 9  
M0F C11 C8  C 0 1 Y N N 114.816 203.531 -2.303 2.504  -0.970 0.804  C11 M0F 10 
M0F C12 C9  C 0 1 Y N N 115.866 204.266 -1.785 1.379  -0.322 1.271  C12 M0F 11 
M0F C13 C10 C 0 1 Y N N 118.961 206.145 1.285  -1.571 2.361  -0.506 C13 M0F 12 
M0F C14 C11 C 0 1 Y N N 117.778 206.111 3.114  -2.994 0.669  -0.678 C14 M0F 13 
M0F C15 C12 C 0 1 Y N N 117.316 206.335 4.388  -3.993 -0.238 -1.010 C15 M0F 14 
M0F C3  C13 C 0 1 Y N N 117.160 205.263 2.211  -2.128 0.377  0.389  C3  M0F 15 
M0F C7  C14 C 0 1 Y N N 116.086 202.709 0.002  2.047  1.684  0.133  C7  M0F 16 
M0F C8  C15 C 0 1 Y N N 115.029 201.972 -0.506 3.176  1.048  -0.340 C8  M0F 17 
M0F C9  C16 C 0 1 Y N N 114.393 202.364 -1.680 3.414  -0.287 -0.005 C9  M0F 18 
M0F O1  O3  O 0 1 N N N 112.977 200.465 -1.649 5.497  -0.312 -1.288 O1  M0F 19 
M0F O3  O4  O 0 1 Y N N 118.897 206.669 2.553  -2.622 1.863  -1.181 O3  M0F 20 
M0F H1  H1  H 0 1 N N N 118.595 203.693 -0.201 -0.363 1.281  2.416  H1  M0F 21 
M0F H2  H2  H 0 1 N N N 118.116 205.185 -1.080 0.130  2.767  1.569  H2  M0F 22 
M0F H3  H3  H 0 1 N N N 115.487 203.946 1.934  -1.604 -1.033 1.925  H3  M0F 23 
M0F H4  H4  H 0 1 N N N 116.239 206.469 6.507  -5.935 -2.150 -0.149 H4  M0F 24 
M0F H5  H5  H 0 1 N N N 114.603 204.306 4.207  -3.371 -2.612 1.321  H5  M0F 25 
M0F H6  H6  H 0 1 N N N 114.320 203.868 -3.201 2.680  -2.003 1.064  H6  M0F 26 
M0F H7  H7  H 0 1 N N N 116.168 205.179 -2.276 0.674  -0.849 1.897  H7  M0F 27 
M0F H8  H8  H 0 1 N N N 119.736 206.396 0.576  -1.089 3.304  -0.720 H8  M0F 28 
M0F H9  H9  H 0 1 N N N 117.832 207.003 5.061  -4.666 -0.027 -1.827 H9  M0F 29 
M0F H10 H10 H 0 1 N N N 116.566 202.391 0.916  1.861  2.716  -0.126 H10 M0F 30 
M0F H11 H11 H 0 1 N N N 114.696 201.086 0.013  3.874  1.581  -0.969 H11 M0F 31 
M0F H12 H12 H 0 1 N N N 112.294 200.009 -2.126 6.272  -0.804 -1.593 H12 M0F 32 
# 
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 
M0F O2  C10 DOUB N N 1  
M0F C11 C12 DOUB Y N 2  
M0F C11 C9  SING Y N 3  
M0F C10 C9  SING N N 4  
M0F C10 O1  SING N N 5  
M0F C12 C6  SING Y N 6  
M0F C9  C8  DOUB Y N 7  
M0F C6  C5  SING N N 8  
M0F C6  C7  DOUB Y N 9  
M0F C8  C7  SING Y N 10 
M0F C5  C4  SING N N 11 
M0F C4  C13 DOUB Y N 12 
M0F C4  C3  SING Y N 13 
M0F C13 O3  SING Y N 14 
M0F C3  C2  DOUB Y N 15 
M0F C3  C14 SING Y N 16 
M0F O3  C14 SING Y N 17 
M0F C2  C1  SING Y N 18 
M0F C14 C15 DOUB Y N 19 
M0F C1  C   DOUB Y N 20 
M0F C15 C   SING Y N 21 
M0F C   O   SING N N 22 
M0F C5  H1  SING N N 23 
M0F C5  H2  SING N N 24 
M0F C2  H3  SING N N 25 
M0F O   H4  SING N N 26 
M0F C1  H5  SING N N 27 
M0F C11 H6  SING N N 28 
M0F C12 H7  SING N N 29 
M0F C13 H8  SING N N 30 
M0F C15 H9  SING N N 31 
M0F C7  H10 SING N N 32 
M0F C8  H11 SING N N 33 
M0F O1  H12 SING N N 34 
# 
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 
M0F InChI            InChI                1.06  "InChI=1S/C16H12O4/c17-13-5-6-14-12(9-20-15(14)8-13)7-10-1-3-11(4-2-10)16(18)19/h1-6,8-9,17H,7H2,(H,18,19)" 
M0F InChIKey         InChI                1.06  AVYRIDIODQDKPX-UHFFFAOYSA-N                                                                                 
M0F SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(Cc2coc3cc(O)ccc23)cc1"                                                                         
M0F SMILES           CACTVS               3.385 "OC(=O)c1ccc(Cc2coc3cc(O)ccc23)cc1"                                                                         
M0F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cc2coc3c2ccc(c3)O)C(=O)O"                                                                         
M0F SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cc2coc3c2ccc(c3)O)C(=O)O"                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           M0F 
_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        "4-[(6-oxidanyl-1-benzofuran-3-yl)methyl]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 
M0F "Create component"  2022-07-18 PDBE 
M0F "Modify descriptor" 2022-08-22 RCSB 
M0F "Initial release"   2023-02-01 RCSB 
# 
