data_A1BIJ
# 
_chem_comp.id                                    A1BIJ 
_chem_comp.name                                  "2-hydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-26 
_chem_comp.pdbx_modified_date                    2025-08-01 
_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                        242.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BIJ 
_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        9EG9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BIJ C11 C1  C 0 1 Y N N N N N 42.524 -39.456 119.822 -2.224 -0.274 -0.129 C11 A1BIJ 1  
A1BIJ C12 C2  C 0 1 Y N N N N N 43.353 -38.358 120.106 -3.604 -0.216 -0.275 C12 A1BIJ 2  
A1BIJ C13 C3  C 0 1 Y N N N N N 43.429 -37.891 121.422 -4.248 1.012  -0.228 C13 A1BIJ 3  
A1BIJ C14 C4  C 0 1 Y N N N N N 42.689 -38.525 122.433 -3.527 2.174  -0.038 C14 A1BIJ 4  
A1BIJ C15 C5  C 0 1 Y N N N N N 41.867 -39.621 122.159 -2.148 2.131  0.110  C15 A1BIJ 5  
A1BIJ C16 C6  C 0 1 Y N N N N N 41.782 -40.096 120.850 -1.489 0.911  0.065  C16 A1BIJ 6  
A1BIJ C17 C7  C 0 1 N N N N N N 40.866 -41.317 120.550 -0.019 0.829  0.220  C17 A1BIJ 7  
A1BIJ C01 C8  C 0 1 N N N N N N 38.429 -43.669 116.267 4.156  1.321  0.853  C01 A1BIJ 8  
A1BIJ C02 C9  C 0 1 N N N N N N 37.798 -43.088 117.535 3.903  0.418  -0.326 C02 A1BIJ 9  
A1BIJ C03 C10 C 0 1 N N N N N N 36.299 -42.787 117.526 4.739  0.555  -1.574 C03 A1BIJ 10 
A1BIJ C04 C11 C 0 1 N N N N N N 38.455 -42.795 118.648 2.958  -0.486 -0.268 C04 A1BIJ 11 
A1BIJ C05 C12 C 0 1 N N N N N N 39.934 -43.048 118.847 2.041  -0.542 0.927  C05 A1BIJ 12 
A1BIJ C06 C13 C 0 1 N N N N N N 40.788 -41.829 119.150 0.608  -0.476 0.465  C06 A1BIJ 13 
A1BIJ C07 C14 C 0 1 N N N N N N 41.569 -41.151 118.075 -0.090 -1.617 0.281  C07 A1BIJ 14 
A1BIJ O08 O1  O 0 1 N N N N N N 41.488 -41.571 116.769 0.499  -2.813 0.515  O08 A1BIJ 15 
A1BIJ C09 C15 C 0 1 N N N N N N 42.442 -39.974 118.366 -1.503 -1.565 -0.168 C09 A1BIJ 16 
A1BIJ O10 O2  O 0 1 N N N N N N 43.078 -39.450 117.499 -2.059 -2.567 -0.570 O10 A1BIJ 17 
A1BIJ O18 O3  O 0 1 N N N N N N 40.261 -41.830 121.433 0.664  1.832  0.143  O18 A1BIJ 18 
A1BIJ H1  H1  H 0 1 N N N N N N 43.922 -37.882 119.321 -4.172 -1.122 -0.424 H1  A1BIJ 19 
A1BIJ H2  H2  H 0 1 N N N N N N 44.056 -37.044 121.660 -5.321 1.058  -0.341 H2  A1BIJ 20 
A1BIJ H3  H3  H 0 1 N N N N N N 42.757 -38.157 123.446 -4.041 3.124  -0.004 H3  A1BIJ 21 
A1BIJ H4  H4  H 0 1 N N N N N N 41.305 -40.094 122.950 -1.590 3.044  0.258  H4  A1BIJ 22 
A1BIJ H5  H5  H 0 1 N N N N N N 39.505 -43.828 116.432 4.333  0.717  1.742  H5  A1BIJ 23 
A1BIJ H6  H6  H 0 1 N N N N N N 37.949 -44.629 116.025 5.031  1.941  0.655  H6  A1BIJ 24 
A1BIJ H7  H7  H 0 1 N N N N N N 38.286 -42.967 115.432 3.288  1.960  1.014  H7  A1BIJ 25 
A1BIJ H8  H8  H 0 1 N N N N N N 36.001 -42.378 118.502 5.613  -0.091 -1.498 H8  A1BIJ 26 
A1BIJ H9  H9  H 0 1 N N N N N N 36.077 -42.053 116.738 4.146  0.265  -2.441 H9  A1BIJ 27 
A1BIJ H10 H10 H 0 1 N N N N N N 35.740 -43.714 117.331 5.061  1.590  -1.683 H10 A1BIJ 28 
A1BIJ H11 H11 H 0 1 N N N N N N 37.902 -42.349 119.462 2.835  -1.192 -1.076 H11 A1BIJ 29 
A1BIJ H12 H12 H 0 1 N N N N N N 40.044 -43.752 119.685 2.206  -1.474 1.469  H12 A1BIJ 30 
A1BIJ H13 H13 H 0 1 N N N N N N 40.322 -43.510 117.927 2.250  0.302  1.585  H13 A1BIJ 31 
A1BIJ H14 H14 H 0 1 N N N N N N 42.044 -41.025 116.225 -0.080 -3.573 0.363  H14 A1BIJ 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 
A1BIJ C01 C02 SING N N 1  
A1BIJ O08 C07 SING N N 2  
A1BIJ O10 C09 DOUB N N 3  
A1BIJ C03 C02 SING N N 4  
A1BIJ C02 C04 DOUB N N 5  
A1BIJ C07 C09 SING N N 6  
A1BIJ C07 C06 DOUB N N 7  
A1BIJ C09 C11 SING N N 8  
A1BIJ C04 C05 SING N N 9  
A1BIJ C05 C06 SING N N 10 
A1BIJ C06 C17 SING N N 11 
A1BIJ C11 C12 DOUB Y N 12 
A1BIJ C11 C16 SING Y N 13 
A1BIJ C12 C13 SING Y N 14 
A1BIJ C17 C16 SING N N 15 
A1BIJ C17 O18 DOUB N N 16 
A1BIJ C16 C15 DOUB Y N 17 
A1BIJ C13 C14 DOUB Y N 18 
A1BIJ C15 C14 SING Y N 19 
A1BIJ C12 H1  SING N N 20 
A1BIJ C13 H2  SING N N 21 
A1BIJ C14 H3  SING N N 22 
A1BIJ C15 H4  SING N N 23 
A1BIJ C01 H5  SING N N 24 
A1BIJ C01 H6  SING N N 25 
A1BIJ C01 H7  SING N N 26 
A1BIJ C03 H8  SING N N 27 
A1BIJ C03 H9  SING N N 28 
A1BIJ C03 H10 SING N N 29 
A1BIJ C04 H11 SING N N 30 
A1BIJ C05 H12 SING N N 31 
A1BIJ C05 H13 SING N N 32 
A1BIJ O08 H14 SING N N 33 
# 
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 
A1BIJ SMILES           ACDLabs              14.52   "C/C(C)=C\CC=1C(=O)c2ccccc2C(=O)C=1O"                                                      
A1BIJ InChI            InChI                1.06    "InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3" 
A1BIJ InChIKey         InChI                1.06    CIEYTVIYYGTCCI-UHFFFAOYSA-N                                                                
A1BIJ SMILES_CANONICAL CACTVS               3.385   "CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O"                                                         
A1BIJ SMILES           CACTVS               3.385   "CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O"                                                         
A1BIJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=CCC1=C(C(=O)c2ccccc2C1=O)O)C"                                                         
A1BIJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=CCC1=C(C(=O)c2ccccc2C1=O)O)C"                                                         
# 
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 
A1BIJ "SYSTEMATIC NAME" ACDLabs              14.52   "2-hydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione" 
A1BIJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(3-methylbut-2-enyl)-3-oxidanyl-naphthalene-1,4-dione"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BIJ "Create component" 2024-11-26 RCSB 
A1BIJ "Initial release"  2025-08-06 RCSB 
# 
