data_A1D5M
# 
_chem_comp.id                                    A1D5M 
_chem_comp.name                                  "2-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmethoxy)phenyl]-1-benzofuran-6-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 F2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-23 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        346.325 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D5M 
_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        8XXS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D5M O7  O1  O 0 1 Y N N N N N -4.234 2.169  54.785 2.279  0.456  0.044  O7  A1D5M 1  
A1D5M C3  C1  C 0 1 Y N N N N N -3.485 1.885  52.463 4.733  0.991  0.037  C3  A1D5M 2  
A1D5M C4  C2  C 0 1 Y N N N N N -4.319 1.612  53.530 3.600  0.189  0.013  C4  A1D5M 3  
A1D5M C5  C3  C 0 1 Y N N N N N -5.425 0.777  53.443 3.749  -1.208 -0.057 C5  A1D5M 4  
A1D5M C6  C4  C 0 1 Y N N N N N -5.722 0.223  52.198 5.022  -1.778 -0.101 C6  A1D5M 5  
A1D5M C2  C5  C 0 1 Y N N N N N -3.798 1.315  51.233 5.988  0.410  -0.007 C2  A1D5M 6  
A1D5M C1  C6  C 0 1 Y N N N N N -4.921 0.495  51.098 6.127  -0.973 -0.076 C1  A1D5M 7  
A1D5M F21 F1  F 0 1 N N N N N N -5.944 1.405  62.049 -4.234 -2.915 -1.171 F21 A1D5M 8  
A1D5M C17 C7  C 0 1 N N N N N N -6.028 2.754  61.912 -4.631 -2.266 0.002  C17 A1D5M 9  
A1D5M F20 F2  F 0 1 N N N N N N -7.285 3.172  61.595 -4.205 -3.005 1.111  F20 A1D5M 10 
A1D5M O16 O2  O 0 1 N N N N N N -5.264 3.229  60.899 -4.047 -0.962 0.046  O16 A1D5M 11 
A1D5M C13 C8  C 0 1 Y N N N N N -5.374 2.782  59.599 -2.689 -0.893 0.031  C13 A1D5M 12 
A1D5M C12 C9  C 0 1 Y N N N N N -4.508 3.416  58.699 -2.056 0.347  0.078  C12 A1D5M 13 
A1D5M O18 O3  O 0 1 N N N N N N -3.712 4.401  59.217 -2.796 1.486  0.133  O18 A1D5M 14 
A1D5M C19 C10 C 0 1 N N N N N N -2.294 4.243  59.086 -2.080 2.723  0.179  C19 A1D5M 15 
A1D5M C22 C11 C 0 1 N N N N N N -1.746 5.494  58.443 -3.074 3.885  0.237  C22 A1D5M 16 
A1D5M C24 C12 C 0 1 N N N N N N -0.472 6.057  58.954 -3.084 4.864  -0.939 C24 A1D5M 17 
A1D5M C23 C13 C 0 1 N N N N N N -1.752 6.767  59.219 -2.503 5.294  0.410  C23 A1D5M 18 
A1D5M C11 C14 C 0 1 Y N N N N N -4.516 3.067  57.369 -0.675 0.418  0.069  C11 A1D5M 19 
A1D5M C14 C15 C 0 1 Y N N N N N -6.247 1.811  59.140 -1.938 -2.057 -0.024 C14 A1D5M 20 
A1D5M C15 C16 C 0 1 Y N N N N N -6.264 1.484  57.795 -0.560 -1.993 -0.038 C15 A1D5M 21 
A1D5M C10 C17 C 0 1 Y N N N N N -5.391 2.099  56.901 0.082  -0.754 0.014  C10 A1D5M 22 
A1D5M C8  C18 C 0 1 Y N N N N N -5.317 1.666  55.505 1.557  -0.682 -0.002 C8  A1D5M 23 
A1D5M C9  C19 C 0 1 Y N N N N N -6.044 0.823  54.744 2.388  -1.750 -0.065 C9  A1D5M 24 
A1D5M O25 O4  O 0 1 N N N N N N -2.993 1.562  50.157 7.096  1.197  0.017  O25 A1D5M 25 
A1D5M H2  H1  H 0 1 N N N N N N -2.619 2.520  52.580 4.635  2.065  0.090  H2  A1D5M 26 
A1D5M H3  H2  H 0 1 N N N N N N -6.581 -0.422 52.089 5.134  -2.851 -0.154 H3  A1D5M 27 
A1D5M H1  H3  H 0 1 N N N N N N -5.166 0.072  50.135 7.112  -1.413 -0.110 H1  A1D5M 28 
A1D5M H8  H4  H 0 1 N N N N N N -5.717 3.232  62.853 -5.717 -2.178 0.020  H8  A1D5M 29 
A1D5M H9  H5  H 0 1 N N N N N N -1.840 4.103  60.078 -1.446 2.743  1.065  H9  A1D5M 30 
A1D5M H10 H6  H 0 1 N N N N N N -2.072 3.370  58.455 -1.462 2.818  -0.714 H10 A1D5M 31 
A1D5M H11 H7  H 0 1 N N N N N N -1.918 5.588  57.361 -4.027 3.665  0.718  H11 A1D5M 32 
A1D5M H15 H8  H 0 1 N N N N N N 0.259  6.486  58.253 -2.384 4.680  -1.753 H15 A1D5M 33 
A1D5M H14 H9  H 0 1 N N N N N N 0.059  5.556  59.777 -4.045 5.289  -1.231 H14 A1D5M 34 
A1D5M H13 H10 H 0 1 N N N N N N -1.968 7.719  58.713 -3.081 6.001  1.004  H13 A1D5M 35 
A1D5M H12 H11 H 0 1 N N N N N N -2.169 6.790  60.237 -1.420 5.393  0.482  H12 A1D5M 36 
A1D5M H5  H12 H 0 1 N N N N N N -3.835 3.551  56.684 -0.183 1.379  0.105  H5  A1D5M 37 
A1D5M H6  H13 H 0 1 N N N N N N -6.912 1.311  59.828 -2.432 -3.017 -0.056 H6  A1D5M 38 
A1D5M H7  H14 H 0 1 N N N N N N -6.962 0.743  57.435 0.023  -2.901 -0.082 H7  A1D5M 39 
A1D5M H4  H15 H 0 1 N N N N N N -6.927 0.282  55.052 2.104  -2.792 -0.112 H4  A1D5M 40 
A1D5M H16 H16 H 0 1 N N N N N N -2.281 2.133  50.419 7.428  1.382  0.906  H16 A1D5M 41 
# 
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 
A1D5M C1  C2  DOUB Y N 1  
A1D5M C2  C3  SING Y N 2  
A1D5M C3  C4  DOUB Y N 3  
A1D5M C4  C5  SING Y N 4  
A1D5M C5  C6  DOUB Y N 5  
A1D5M C6  C1  SING Y N 6  
A1D5M C4  O7  SING Y N 7  
A1D5M O7  C8  SING Y N 8  
A1D5M C8  C9  DOUB Y N 9  
A1D5M C9  C5  SING Y N 10 
A1D5M C8  C10 SING N N 11 
A1D5M C10 C11 DOUB Y N 12 
A1D5M C11 C12 SING Y N 13 
A1D5M C12 C13 DOUB Y N 14 
A1D5M C13 C14 SING Y N 15 
A1D5M C14 C15 DOUB Y N 16 
A1D5M C15 C10 SING Y N 17 
A1D5M C13 O16 SING N N 18 
A1D5M O16 C17 SING N N 19 
A1D5M C12 O18 SING N N 20 
A1D5M O18 C19 SING N N 21 
A1D5M C17 F20 SING N N 22 
A1D5M C17 F21 SING N N 23 
A1D5M C19 C22 SING N N 24 
A1D5M C22 C23 SING N N 25 
A1D5M C23 C24 SING N N 26 
A1D5M C24 C22 SING N N 27 
A1D5M C2  O25 SING N N 28 
A1D5M C3  H2  SING N N 29 
A1D5M C6  H3  SING N N 30 
A1D5M C1  H1  SING N N 31 
A1D5M C17 H8  SING N N 32 
A1D5M C19 H9  SING N N 33 
A1D5M C19 H10 SING N N 34 
A1D5M C22 H11 SING N N 35 
A1D5M C24 H15 SING N N 36 
A1D5M C24 H14 SING N N 37 
A1D5M C23 H13 SING N N 38 
A1D5M C23 H12 SING N N 39 
A1D5M C11 H5  SING N N 40 
A1D5M C14 H6  SING N N 41 
A1D5M C15 H7  SING N N 42 
A1D5M C9  H4  SING N N 43 
A1D5M O25 H16 SING N N 44 
# 
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 
A1D5M InChI            InChI                1.06  "InChI=1S/C19H16F2O4/c20-19(21)25-15-6-4-13(8-18(15)23-10-11-1-2-11)16-7-12-3-5-14(22)9-17(12)24-16/h3-9,11,19,22H,1-2,10H2" 
A1D5M InChIKey         InChI                1.06  ZEGKNTXODOVPOI-UHFFFAOYSA-N                                                                                                  
A1D5M SMILES_CANONICAL CACTVS               3.385 "Oc1ccc2cc(oc2c1)c3ccc(OC(F)F)c(OCC4CC4)c3"                                                                                  
A1D5M SMILES           CACTVS               3.385 "Oc1ccc2cc(oc2c1)c3ccc(OC(F)F)c(OCC4CC4)c3"                                                                                  
A1D5M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1cc(o2)c3ccc(c(c3)OCC4CC4)OC(F)F)O"                                                                                
A1D5M SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1cc(o2)c3ccc(c(c3)OCC4CC4)OC(F)F)O"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1D5M 
_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-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmethoxy)phenyl]-1-benzofuran-6-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D5M "Create component" 2024-01-23 PDBC 
A1D5M "Initial release"  2025-01-22 RCSB 
# 
