data_A1BFB
# 
_chem_comp.id                                    A1BFB 
_chem_comp.name                                  "2-oxo-4-propyl-2H-1-benzopyran-7-yl acetate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        246.259 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BFB 
_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        7HLP 
_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 
A1BFB C4  C1  C 0 1 N N N N N N -38.503 -15.657 -18.718 -2.224 0.096  -0.315 C4  A1BFB 1  
A1BFB C5  C2  C 0 1 N N N N N N -37.956 -16.202 -19.835 -2.877 -1.052 0.006  C5  A1BFB 2  
A1BFB C6  C3  C 0 1 N N N N N N -38.280 -17.529 -20.278 -2.144 -2.235 0.233  C6  A1BFB 3  
A1BFB C7  C4  C 0 1 Y N N N N N -39.758 -17.731 -18.395 -0.096 -1.159 -0.172 C7  A1BFB 4  
A1BFB C8  C5  C 0 1 Y N N N N N -40.638 -18.578 -17.746 1.287  -1.207 -0.262 C8  A1BFB 5  
A1BFB C10 C6  C 0 1 N N N N N N -43.425 -18.443 -15.706 4.045  0.399  0.356  C10 A1BFB 6  
A1BFB C13 C7  C 0 1 Y N N N N N -40.092 -16.031 -16.778 -0.032 1.204  -0.738 C13 A1BFB 7  
A1BFB C1  C8  C 0 1 N N N N N N -37.377 -11.921 -18.621 -3.806 3.496  0.459  C1  A1BFB 8  
A1BFB C11 C9  C 0 1 N N N N N N -43.769 -18.416 -14.259 5.547  0.282  0.381  C11 A1BFB 9  
A1BFB C12 C10 C 0 1 Y N N N N N -40.976 -16.843 -16.106 1.329  1.140  -0.822 C12 A1BFB 10 
A1BFB C14 C11 C 0 1 Y N N N N N -39.435 -16.454 -17.942 -0.763 0.056  -0.412 C14 A1BFB 11 
A1BFB C2  C12 C 0 1 N N N N N N -37.309 -13.358 -19.106 -3.036 2.199  0.717  C2  A1BFB 12 
A1BFB C3  C13 C 0 1 N N N N N N -38.159 -14.264 -18.241 -2.983 1.372  -0.569 C3  A1BFB 13 
A1BFB C9  C14 C 0 1 Y N N N N N -41.248 -18.124 -16.593 1.995  -0.061 -0.586 C9  A1BFB 14 
A1BFB O1  O1  O 0 1 N N N N N N -37.843 -18.125 -21.245 -2.742 -3.257 0.520  O1  A1BFB 15 
A1BFB O2  O2  O 0 1 N N N N N N -39.182 -18.243 -19.530 -0.806 -2.264 0.142  O2  A1BFB 16 
A1BFB O3  O3  O 0 1 N N N N N N -42.167 -18.938 -15.898 3.349  -0.108 -0.674 O3  A1BFB 17 
A1BFB O4  O4  O 0 1 N N N N N N -44.116 -18.074 -16.603 3.467  0.949  1.263  O4  A1BFB 18 
A1BFB H8  H1  H 0 1 N N N N N N -37.253 -15.617 -20.410 -3.954 -1.058 0.086  H8  A1BFB 19 
A1BFB H9  H2  H 0 1 N N N N N N -40.842 -19.567 -18.130 1.810  -2.133 -0.080 H9  A1BFB 20 
A1BFB H14 H3  H 0 1 N N N N N N -39.898 -15.039 -16.398 -0.543 2.138  -0.922 H14 A1BFB 21 
A1BFB H2  H4  H 0 1 N N N N N N -36.752 -11.286 -19.266 -3.843 4.085  1.375  H2  A1BFB 22 
A1BFB H1  H5  H 0 1 N N N N N N -38.419 -11.570 -18.660 -3.303 4.068  -0.321 H1  A1BFB 23 
A1BFB H3  H6  H 0 1 N N N N N N -37.010 -11.866 -17.586 -4.820 3.258  0.138  H3  A1BFB 24 
A1BFB H10 H7  H 0 1 N N N N N N -44.778 -17.997 -14.129 5.831  -0.643 0.882  H10 A1BFB 25 
A1BFB H12 H8  H 0 1 N N N N N N -43.743 -19.440 -13.857 5.928  0.275  -0.640 H12 A1BFB 26 
A1BFB H11 H9  H 0 1 N N N N N N -43.040 -17.792 -13.721 5.969  1.131  0.920  H11 A1BFB 27 
A1BFB H13 H10 H 0 1 N N N N N N -41.458 -16.492 -15.206 1.893  2.026  -1.073 H13 A1BFB 28 
A1BFB H4  H11 H 0 1 N N N N N N -37.673 -13.405 -20.143 -2.021 2.437  1.038  H4  A1BFB 29 
A1BFB H5  H12 H 0 1 N N N N N N -36.265 -13.701 -19.068 -3.539 1.627  1.497  H5  A1BFB 30 
A1BFB H7  H13 H 0 1 N N N N N N -37.630 -14.378 -17.283 -2.480 1.945  -1.349 H7  A1BFB 31 
A1BFB H6  H14 H 0 1 N N N N N N -39.112 -13.741 -18.073 -3.997 1.135  -0.890 H6  A1BFB 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 
A1BFB C1  C2  SING N N 1  
A1BFB C2  C3  SING N N 2  
A1BFB C3  C4  SING N N 3  
A1BFB C4  C5  DOUB N N 4  
A1BFB C5  C6  SING N N 5  
A1BFB C6  O1  DOUB N N 6  
A1BFB C6  O2  SING N N 7  
A1BFB O2  C7  SING N N 8  
A1BFB C7  C8  DOUB Y N 9  
A1BFB C8  C9  SING Y N 10 
A1BFB C9  O3  SING N N 11 
A1BFB O3  C10 SING N N 12 
A1BFB C10 O4  DOUB N N 13 
A1BFB C10 C11 SING N N 14 
A1BFB C9  C12 DOUB Y N 15 
A1BFB C12 C13 SING Y N 16 
A1BFB C13 C14 DOUB Y N 17 
A1BFB C4  C14 SING N N 18 
A1BFB C7  C14 SING Y N 19 
A1BFB C5  H8  SING N N 20 
A1BFB C8  H9  SING N N 21 
A1BFB C13 H14 SING N N 22 
A1BFB C1  H2  SING N N 23 
A1BFB C1  H1  SING N N 24 
A1BFB C1  H3  SING N N 25 
A1BFB C11 H10 SING N N 26 
A1BFB C11 H12 SING N N 27 
A1BFB C11 H11 SING N N 28 
A1BFB C12 H13 SING N N 29 
A1BFB C2  H4  SING N N 30 
A1BFB C2  H5  SING N N 31 
A1BFB C3  H7  SING N N 32 
A1BFB C3  H6  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 
A1BFB SMILES           ACDLabs              14.52   "CC(=O)Oc1ccc2c(c1)OC(=O)C=C2CCC"                                                         
A1BFB InChI            InChI                1.06    "InChI=1S/C14H14O4/c1-3-4-10-7-14(16)18-13-8-11(17-9(2)15)5-6-12(10)13/h5-8H,3-4H2,1-2H3" 
A1BFB InChIKey         InChI                1.06    LYHONYWOPDLTBH-UHFFFAOYSA-N                                                               
A1BFB SMILES_CANONICAL CACTVS               3.385   "CCCC1=CC(=O)Oc2cc(OC(C)=O)ccc12"                                                         
A1BFB SMILES           CACTVS               3.385   "CCCC1=CC(=O)Oc2cc(OC(C)=O)ccc12"                                                         
A1BFB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCC1=CC(=O)Oc2c1ccc(c2)OC(=O)C"                                                         
A1BFB SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCC1=CC(=O)Oc2c1ccc(c2)OC(=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 
A1BFB "SYSTEMATIC NAME" ACDLabs              14.52   "2-oxo-4-propyl-2H-1-benzopyran-7-yl acetate"       
A1BFB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2-oxidanylidene-4-propyl-chromen-7-yl) ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BFB "Create component" 2024-11-04 RCSB 
A1BFB "Initial release"  2024-11-27 RCSB 
# 
