data_A1ISI
# 
_chem_comp.id                                    A1ISI 
_chem_comp.name                                  8-methoxychromen-4-one 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-23 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        176.169 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ISI 
_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        9H4Z 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1ISI C1  C1  C 0 1 Y N N N N N 10.448 -17.330 78.887 0.875  2.282  0.004  C1  A1ISI 1  
A1ISI C2  C2  C 0 1 Y N N N N N 9.835  -17.782 80.026 -0.462 1.954  0.001  C2  A1ISI 2  
A1ISI C3  C3  C 0 1 Y N N N N N 9.779  -17.230 77.693 1.841  1.286  0.002  C3  A1ISI 3  
A1ISI C7  C4  C 0 1 N N N N N N 6.421  -18.906 81.084 -2.550 -1.176 -0.001 C7  A1ISI 4  
A1ISI C8  C5  C 0 1 N N N N N N 5.872  -18.766 79.871 -1.537 -2.062 0.003  C8  A1ISI 5  
A1ISI C9  C6  C 0 1 N N N N N N 7.852  -18.561 81.177 -2.265 0.215  -0.002 C9  A1ISI 6  
A1ISI C10 C7  C 0 1 N N N N N N 8.675  -17.641 75.369 3.796  -0.580 -0.002 C10 A1ISI 7  
A1ISI C4  C8  C 0 1 Y N N N N N 8.490  -18.113 79.960 -0.843 0.612  0.001  C4  A1ISI 8  
A1ISI C5  C9  C 0 1 Y N N N N N 7.810  -18.021 78.772 0.129  -0.399 0.005  C5  A1ISI 9  
A1ISI C6  C10 C 0 1 Y N N N N N 8.453  -17.591 77.639 1.479  -0.048 -0.003 C6  A1ISI 10 
A1ISI O11 O1  O 0 1 N N N N N N 8.483  -18.608 82.224 -3.157 1.046  -0.006 O11 A1ISI 11 
A1ISI O12 O2  O 0 1 N N N N N N 6.457  -18.350 78.691 -0.252 -1.693 0.005  O12 A1ISI 12 
A1ISI O13 O3  O 0 1 N N N N N N 7.766  -17.515 76.454 2.435  -1.014 -0.006 O13 A1ISI 13 
A1ISI H1  H1  H 0 1 N N N N N N 11.489 -17.044 78.930 1.174  3.320  0.004  H1  A1ISI 14 
A1ISI H2  H2  H 0 1 N N N N N N 10.385 -17.878 80.951 -1.212 2.731  -0.001 H2  A1ISI 15 
A1ISI H3  H3  H 0 1 N N N N N N 10.286 -16.873 76.809 2.887  1.556  0.005  H3  A1ISI 16 
A1ISI H4  H4  H 0 1 N N N N N N 5.854  -19.249 81.937 -3.573 -1.521 -0.004 H4  A1ISI 17 
A1ISI H5  H5  H 0 1 N N N N N N 4.823  -19.013 79.806 -1.772 -3.116 0.003  H5  A1ISI 18 
A1ISI H6  H6  H 0 1 N N N N N N 8.124  -17.580 74.419 3.987  0.023  -0.890 H6  A1ISI 19 
A1ISI H7  H7  H 0 1 N N N N N N 9.416  -16.829 75.415 3.985  0.016  0.890  H7  A1ISI 20 
A1ISI H8  H8  H 0 1 N N N N N N 9.189  -18.611 75.433 4.455  -1.449 -0.005 H8  A1ISI 21 
# 
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 
A1ISI C10 O13 SING N N 1  
A1ISI O13 C6  SING N N 2  
A1ISI C6  C3  DOUB Y N 3  
A1ISI C6  C5  SING Y N 4  
A1ISI C3  C1  SING Y N 5  
A1ISI O12 C5  SING N N 6  
A1ISI O12 C8  SING N N 7  
A1ISI C5  C4  DOUB Y N 8  
A1ISI C1  C2  DOUB Y N 9  
A1ISI C8  C7  DOUB N N 10 
A1ISI C4  C2  SING Y N 11 
A1ISI C4  C9  SING N N 12 
A1ISI C7  C9  SING N N 13 
A1ISI C9  O11 DOUB N N 14 
A1ISI C1  H1  SING N N 15 
A1ISI C2  H2  SING N N 16 
A1ISI C3  H3  SING N N 17 
A1ISI C7  H4  SING N N 18 
A1ISI C8  H5  SING N N 19 
A1ISI C10 H6  SING N N 20 
A1ISI C10 H7  SING N N 21 
A1ISI C10 H8  SING N N 22 
# 
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 
A1ISI InChI            InChI                1.06  "InChI=1S/C10H8O3/c1-12-9-4-2-3-7-8(11)5-6-13-10(7)9/h2-6H,1H3" 
A1ISI InChIKey         InChI                1.06  VLJQPDYLWJQNII-UHFFFAOYSA-N                                     
A1ISI SMILES_CANONICAL CACTVS               3.385 "COc1cccc2C(=O)C=COc12"                                         
A1ISI SMILES           CACTVS               3.385 "COc1cccc2C(=O)C=COc12"                                         
A1ISI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 COc1cccc2c1OC=CC2=O                                             
A1ISI SMILES           "OpenEye OEToolkits" 2.0.7 COc1cccc2c1OC=CC2=O                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1ISI 
_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        8-methoxychromen-4-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 
A1ISI "Create component" 2024-10-23 PDBE 
A1ISI "Initial release"  2025-05-21 RCSB 
# 
