data_A1LZR
# 
_chem_comp.id                                    A1LZR 
_chem_comp.name                                  "2-[7-[(3-bromophenyl)methoxy]-4,8-dimethyl-2-oxidanylidene-chromen-3-yl]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H17 Br O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-28 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        417.250 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZR 
_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        8YRA 
_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 
A1LZR C4  C1  C  0 1 N N N N N N 123.189 90.654  123.796 -4.581 -1.470 -0.262 C4  A1LZR 1  
A1LZR C5  C2  C  0 1 N N N N N N 123.359 92.390  122.056 -4.284 0.543  1.003  C5  A1LZR 2  
A1LZR C6  C3  C  0 1 N N N N N N 123.533 92.811  120.601 -4.816 1.653  1.872  C6  A1LZR 3  
A1LZR C7  C4  C  0 1 Y N N N N N 123.200 93.391  123.063 -2.871 0.497  0.623  C7  A1LZR 4  
A1LZR C8  C5  C  0 1 Y N N N N N 123.036 92.979  124.425 -2.419 -0.555 -0.195 C8  A1LZR 5  
A1LZR C10 C6  C  0 1 N N N N N N 122.704 93.354  126.883 -0.581 -1.727 -1.436 C10 A1LZR 6  
A1LZR C13 C7  C  0 1 Y N N N N N 123.759 98.208  126.861 3.353  1.138  -0.484 C13 A1LZR 7  
A1LZR C15 C8  C  0 1 Y N N N N N 124.151 100.232 128.211 5.046  1.485  -2.141 C15 A1LZR 8  
A1LZR C17 C9  C  0 1 Y N N N N N 122.940 100.396 126.078 5.531  0.186  -0.189 C17 A1LZR 9  
A1LZR C20 C10 C  0 1 Y N N N N N 123.193 94.784  122.850 -1.976 1.482  1.056  C20 A1LZR 10 
A1LZR C1  C11 C  0 1 N N N N N N 124.587 88.971  121.581 -7.352 0.243  -0.177 C1  A1LZR 11 
A1LZR C11 C12 C  0 1 Y N N N N N 122.870 95.191  125.200 -0.209 0.372  -0.117 C11 A1LZR 12 
A1LZR C12 C13 C  0 1 N N N N N N 123.910 96.705  126.638 1.948  1.360  0.013  C12 A1LZR 13 
A1LZR C14 C14 C  0 1 Y N N N N N 124.270 98.735  127.951 3.757  1.689  -1.685 C14 A1LZR 14 
A1LZR C16 C15 C  0 1 Y N N N N N 123.532 101.001 127.344 5.932  0.730  -1.396 C16 A1LZR 15 
A1LZR C18 C16 C  0 1 Y N N N N N 123.043 99.101  125.849 4.240  0.386  0.265  C18 A1LZR 16 
A1LZR C19 C17 C  0 1 Y N N N N N 123.023 95.672  123.925 -0.663 1.414  0.688  C19 A1LZR 17 
A1LZR C2  C18 C  0 1 N N N N N N 123.527 90.020  121.256 -6.565 -0.436 0.914  C2  A1LZR 18 
A1LZR C3  C19 C  0 1 N N N N N N 123.360 91.048  122.378 -5.103 -0.442 0.550  C3  A1LZR 19 
A1LZR C9  C20 C  0 1 Y N N N N N 122.878 93.859  125.455 -1.082 -0.608 -0.560 C9  A1LZR 20 
A1LZR O1  O1  O  0 1 N N N N N N 125.610 89.284  122.243 -8.684 0.364  -0.067 O1  A1LZR 21 
A1LZR O2  O2  O  0 1 N N N N N N 124.438 87.787  121.178 -6.784 0.677  -1.151 O2  A1LZR 22 
A1LZR O3  O3  O  0 1 N N N N N N 123.172 89.307  124.171 -5.326 -2.347 -0.661 O3  A1LZR 23 
A1LZR O4  O4  O  0 1 N N N N N N 123.035 91.616  124.735 -3.285 -1.504 -0.611 O4  A1LZR 24 
A1LZR O5  O5  O  0 1 N N N N N N 122.711 96.110  126.242 1.100  0.320  -0.476 O5  A1LZR 25 
A1LZR BR1 BR1 BR 0 0 N N N N N N 122.037 101.559 124.818 6.743  -0.848 0.831  BR1 A1LZR 26 
A1LZR H1  H1  H  0 1 N N N N N N 123.507 93.908  120.531 -4.789 1.341  2.916  H1  A1LZR 27 
A1LZR H2  H2  H  0 1 N N N N N N 124.499 92.442  120.226 -4.201 2.543  1.742  H2  A1LZR 28 
A1LZR H3  H3  H  0 1 N N N N N N 122.718 92.386  119.996 -5.844 1.877  1.587  H3  A1LZR 29 
A1LZR H4  H4  H  0 1 N N N N N N 123.690 93.262  127.363 -0.666 -1.436 -2.483 H4  A1LZR 30 
A1LZR H5  H5  H  0 1 N N N N N N 122.085 94.065  127.450 0.463  -1.934 -1.200 H5  A1LZR 31 
A1LZR H6  H6  H  0 1 N N N N N N 122.211 92.371  126.867 -1.177 -2.622 -1.258 H6  A1LZR 32 
A1LZR H7  H7  H  0 1 N N N N N N 124.575 100.660 129.107 5.361  1.916  -3.080 H7  A1LZR 33 
A1LZR H8  H8  H  0 1 N N N N N N 123.320 95.173  121.850 -2.323 2.292  1.680  H8  A1LZR 34 
A1LZR H9  H9  H  0 1 N N N N N N 124.244 96.239  127.577 1.943  1.351  1.103  H9  A1LZR 35 
A1LZR H10 H10 H  0 1 N N N N N N 124.665 96.537  125.856 1.585  2.324  -0.344 H10 A1LZR 36 
A1LZR H11 H11 H  0 1 N N N N N N 124.777 98.104  128.666 3.065  2.280  -2.267 H11 A1LZR 37 
A1LZR H12 H12 H  0 1 N N N N N N 123.443 102.061 127.529 6.940  0.574  -1.751 H12 A1LZR 38 
A1LZR H13 H13 H  0 1 N N N N N N 122.623 98.674  124.950 3.925  -0.045 1.203  H13 A1LZR 39 
A1LZR H14 H14 H  0 1 N N N N N N 123.013 96.737  123.747 0.027  2.174  1.023  H14 A1LZR 40 
A1LZR H15 H15 H  0 1 N N N N N N 123.821 90.546  120.336 -6.704 0.103  1.852  H15 A1LZR 41 
A1LZR H16 H16 H  0 1 N N N N N N 122.565 89.512  121.096 -6.915 -1.462 1.031  H16 A1LZR 42 
A1LZR H17 H17 H  0 1 N N N N N N 126.164 88.520  122.350 -9.146 0.807  -0.792 H17 A1LZR 43 
# 
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 
A1LZR C6  C5  SING N N 1  
A1LZR O2  C1  DOUB N N 2  
A1LZR C2  C1  SING N N 3  
A1LZR C2  C3  SING N N 4  
A1LZR C1  O1  SING N N 5  
A1LZR C5  C3  DOUB N N 6  
A1LZR C5  C7  SING N N 7  
A1LZR C3  C4  SING N N 8  
A1LZR C20 C7  DOUB Y N 9  
A1LZR C20 C19 SING Y N 10 
A1LZR C7  C8  SING Y N 11 
A1LZR C4  O3  DOUB N N 12 
A1LZR C4  O4  SING N N 13 
A1LZR C19 C11 DOUB Y N 14 
A1LZR C8  O4  SING N N 15 
A1LZR C8  C9  DOUB Y N 16 
A1LZR BR1 C17 SING N N 17 
A1LZR C11 C9  SING Y N 18 
A1LZR C11 O5  SING N N 19 
A1LZR C9  C10 SING N N 20 
A1LZR C18 C17 DOUB Y N 21 
A1LZR C18 C13 SING Y N 22 
A1LZR C17 C16 SING Y N 23 
A1LZR O5  C12 SING N N 24 
A1LZR C12 C13 SING N N 25 
A1LZR C13 C14 DOUB Y N 26 
A1LZR C16 C15 DOUB Y N 27 
A1LZR C14 C15 SING Y N 28 
A1LZR C6  H1  SING N N 29 
A1LZR C6  H2  SING N N 30 
A1LZR C6  H3  SING N N 31 
A1LZR C10 H4  SING N N 32 
A1LZR C10 H5  SING N N 33 
A1LZR C10 H6  SING N N 34 
A1LZR C15 H7  SING N N 35 
A1LZR C20 H8  SING N N 36 
A1LZR C12 H9  SING N N 37 
A1LZR C12 H10 SING N N 38 
A1LZR C14 H11 SING N N 39 
A1LZR C16 H12 SING N N 40 
A1LZR C18 H13 SING N N 41 
A1LZR C19 H14 SING N N 42 
A1LZR C2  H15 SING N N 43 
A1LZR C2  H16 SING N N 44 
A1LZR O1  H17 SING N N 45 
# 
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 
A1LZR InChI            InChI                1.06  "InChI=1S/C20H17BrO5/c1-11-15-6-7-17(25-10-13-4-3-5-14(21)8-13)12(2)19(15)26-20(24)16(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23)" 
A1LZR InChIKey         InChI                1.06  STHJGDCGBDTTHP-UHFFFAOYSA-N                                                                                                       
A1LZR SMILES_CANONICAL CACTVS               3.385 "Cc1c(OCc2cccc(Br)c2)ccc3C(=C(CC(O)=O)C(=O)Oc13)C"                                                                                
A1LZR SMILES           CACTVS               3.385 "Cc1c(OCc2cccc(Br)c2)ccc3C(=C(CC(O)=O)C(=O)Oc13)C"                                                                                
A1LZR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1OC(=O)C(=C2C)CC(=O)O)OCc3cccc(c3)Br"                                                                                  
A1LZR SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1OC(=O)C(=C2C)CC(=O)O)OCc3cccc(c3)Br"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1LZR 
_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-[7-[(3-bromophenyl)methoxy]-4,8-dimethyl-2-oxidanylidene-chromen-3-yl]ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LZR "Create component" 2024-03-28 PDBJ 
A1LZR "Initial release"  2025-09-24 RCSB 
# 
