data_A1L2Z
# 
_chem_comp.id                                    A1L2Z 
_chem_comp.name                                  7-Hydroxy-4-methoxymethylcoumarin 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-(methoxymethyl)-7-oxidanyl-chromen-2-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-12 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        206.195 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L2Z 
_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        9IPW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L2Z C1  C1  C 0 1 Y N N N N N -48.610 -10.303 19.407 -0.854 -1.675 -0.010 C1  A1L2Z 1  
A1L2Z C10 C2  C 0 1 N N N N N N -46.095 -9.410  21.082 2.088  -1.348 0.001  C10 A1L2Z 2  
A1L2Z C11 C3  C 0 1 N N N N N N -44.815 -9.963  23.053 4.419  -1.904 0.008  C11 A1L2Z 3  
A1L2Z C2  C4  C 0 1 Y N N N N N -49.785 -10.669 18.737 -2.209 -1.840 -0.015 C2  A1L2Z 4  
A1L2Z C3  C5  C 0 1 Y N N N N N -51.042 -10.305 19.224 -3.055 -0.733 -0.016 C3  A1L2Z 5  
A1L2Z C4  C6  C 0 1 Y N N N N N -51.126 -9.569  20.393 -2.535 0.551  -0.012 C4  A1L2Z 6  
A1L2Z C5  C7  C 0 1 Y N N N N N -49.961 -9.209  21.056 -1.161 0.737  -0.007 C5  A1L2Z 7  
A1L2Z C6  C8  C 0 1 Y N N N N N -48.678 -9.559  20.583 -0.311 -0.385 -0.007 C6  A1L2Z 8  
A1L2Z C7  C9  C 0 1 N N N N N N -49.088 -8.092  22.940 0.695  2.177  0.002  C7  A1L2Z 9  
A1L2Z C8  C10 C 0 1 N N N N N N -47.808 -8.411  22.542 1.604  1.099  0.003  C8  A1L2Z 10 
A1L2Z C9  C11 C 0 1 N N N N N N -47.575 -9.129  21.374 1.138  -0.177 -0.001 C9  A1L2Z 11 
A1L2Z O1  O1  O 0 1 N N N N N N -50.128 -8.501  22.187 -0.633 1.980  -0.003 O1  A1L2Z 12 
A1L2Z O2  O2  O 0 1 N N N N N N -49.249 -7.459  23.941 1.126  3.316  0.005  O2  A1L2Z 13 
A1L2Z O3  O3  O 0 1 N N N N N N -52.227 -10.662 18.566 -4.401 -0.914 -0.021 O3  A1L2Z 14 
A1L2Z O4  O4  O 0 1 N N N N N N -45.301 -8.974  22.178 3.434  -0.869 0.006  O4  A1L2Z 15 
A1L2Z H1  H1  H 0 1 N N N N N N -47.650 -10.598 19.011 -0.204 -2.537 -0.005 H1  A1L2Z 16 
A1L2Z H2  H2  H 0 1 N N N N N N -45.950 -10.490 20.932 1.914  -1.955 0.889  H2  A1L2Z 17 
A1L2Z H3  H3  H 0 1 N N N N N N -45.792 -8.870  20.173 1.921  -1.952 -0.891 H3  A1L2Z 18 
A1L2Z H4  H4  H 0 1 N N N N N N -44.221 -9.490  23.849 4.294  -2.523 0.897  H4  A1L2Z 19 
A1L2Z H5  H5  H 0 1 N N N N N N -45.661 -10.505 23.500 4.301  -2.520 -0.883 H5  A1L2Z 20 
A1L2Z H6  H6  H 0 1 N N N N N N -44.183 -10.668 22.494 5.414  -1.459 0.012  H6  A1L2Z 21 
A1L2Z H7  H7  H 0 1 N N N N N N -49.717 -11.244 17.825 -2.628 -2.836 -0.018 H7  A1L2Z 22 
A1L2Z H8  H8  H 0 1 N N N N N N -52.089 -9.278  20.786 -3.197 1.404  -0.013 H8  A1L2Z 23 
A1L2Z H9  H9  H 0 1 N N N N N N -46.971 -8.098  23.148 2.667  1.287  0.006  H9  A1L2Z 24 
A1L2Z H10 H10 H 0 1 N N N N N N -52.972 -10.324 19.049 -4.793 -0.968 0.861  H10 A1L2Z 25 
# 
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 
A1L2Z C1  C2  DOUB Y N 1  
A1L2Z C1  C6  SING Y N 2  
A1L2Z C2  C3  SING Y N 3  
A1L2Z C3  C4  DOUB Y N 4  
A1L2Z C3  O3  SING N N 5  
A1L2Z C4  C5  SING Y N 6  
A1L2Z C5  C6  DOUB Y N 7  
A1L2Z C5  O1  SING N N 8  
A1L2Z C6  C9  SING N N 9  
A1L2Z O1  C7  SING N N 10 
A1L2Z C7  C8  SING N N 11 
A1L2Z C7  O2  DOUB N N 12 
A1L2Z C8  C9  DOUB N N 13 
A1L2Z C9  C10 SING N N 14 
A1L2Z C10 O4  SING N N 15 
A1L2Z O4  C11 SING N N 16 
A1L2Z C1  H1  SING N N 17 
A1L2Z C10 H2  SING N N 18 
A1L2Z C10 H3  SING N N 19 
A1L2Z C11 H4  SING N N 20 
A1L2Z C11 H5  SING N N 21 
A1L2Z C11 H6  SING N N 22 
A1L2Z C2  H7  SING N N 23 
A1L2Z C4  H8  SING N N 24 
A1L2Z C8  H9  SING N N 25 
A1L2Z O3  H10 SING N N 26 
# 
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 
A1L2Z InChI            InChI                1.06  "InChI=1S/C11H10O4/c1-14-6-7-4-11(13)15-10-5-8(12)2-3-9(7)10/h2-5,12H,6H2,1H3" 
A1L2Z InChIKey         InChI                1.06  PRVOZGKAZHXKMM-UHFFFAOYSA-N                                                    
A1L2Z SMILES_CANONICAL CACTVS               3.385 "COCC1=CC(=O)Oc2cc(O)ccc12"                                                    
A1L2Z SMILES           CACTVS               3.385 "COCC1=CC(=O)Oc2cc(O)ccc12"                                                    
A1L2Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COCC1=CC(=O)Oc2c1ccc(c2)O"                                                    
A1L2Z SMILES           "OpenEye OEToolkits" 2.0.7 "COCC1=CC(=O)Oc2c1ccc(c2)O"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1L2Z 
_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-(methoxymethyl)-7-oxidanyl-chromen-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L2Z "Create component" 2024-07-12 PDBJ 
A1L2Z "Initial release"  2025-01-29 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L2Z 
_pdbx_chem_comp_synonyms.name         "4-(methoxymethyl)-7-oxidanyl-chromen-2-one" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
