data_A1LZU
# 
_chem_comp.id                                    A1LZU 
_chem_comp.name                                  "[2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H21 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-29 
_chem_comp.pdbx_modified_date                    2024-05-17 
_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                        288.277 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZU 
_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        8YRG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LZU C1  C1  C 0 1 N N N N N N 115.797 105.623 159.984 -1.070 -2.633 -0.543 C1  A1LZU 1  
A1LZU C10 C2  C 0 1 N N N N N N 119.673 109.908 159.530 2.732  1.869  0.369  C10 A1LZU 2  
A1LZU C11 C3  C 0 1 N N N N N N 120.404 109.101 158.460 4.128  1.914  0.993  C11 A1LZU 3  
A1LZU C12 C4  C 0 1 N N N N N N 120.670 110.775 160.294 2.678  2.816  -0.831 C12 A1LZU 4  
A1LZU C13 C5  C 0 1 N N N N N N 116.282 109.833 158.726 -0.569 1.123  0.880  C13 A1LZU 5  
A1LZU C2  C6  C 0 1 N N N N N N 115.607 107.012 160.588 -0.111 -2.256 0.588  C2  A1LZU 6  
A1LZU C3  C7  C 0 1 N N N N N N 114.633 106.948 161.763 0.377  -3.526 1.288  C3  A1LZU 7  
A1LZU C4  C8  C 0 1 Y N N N N N 116.933 107.627 160.986 1.069  -1.512 0.018  C4  A1LZU 8  
A1LZU C5  C9  C 0 1 Y N N N N N 117.661 108.451 160.125 1.344  -0.219 0.440  C5  A1LZU 9  
A1LZU C6  C10 C 0 1 Y N N N N N 118.891 109.015 160.471 2.431  0.464  -0.086 C6  A1LZU 10 
A1LZU C7  C11 C 0 1 Y N N N N N 119.378 108.733 161.745 3.237  -0.145 -1.029 C7  A1LZU 11 
A1LZU C8  C12 C 0 1 Y N N N N N 118.688 107.926 162.621 2.961  -1.433 -1.447 C8  A1LZU 12 
A1LZU C9  C13 C 0 1 Y N N N N N 117.481 107.381 162.242 1.882  -2.118 -0.920 C9  A1LZU 13 
A1LZU O1  O1  O 0 1 N N N N N N 117.134 108.704 158.870 0.549  0.378  1.367  O1  A1LZU 14 
A1LZU O2  O2  O 0 1 N N N N N N 115.462 109.784 157.589 -1.590 0.221  0.447  O2  A1LZU 15 
A1LZU O3  O3  O 0 1 N N N N N N 113.520 110.415 156.139 -3.651 1.636  0.793  O3  A1LZU 16 
A1LZU O4  O4  O 0 1 N N N N N N 113.465 110.873 158.617 -2.738 1.481  -1.555 O4  A1LZU 17 
A1LZU O5  O5  O 0 1 N N N N N N 115.003 112.200 157.123 -3.947 -0.558 -0.418 O5  A1LZU 18 
A1LZU P1  P1  P 0 1 N N N N N N 114.297 110.880 157.352 -2.996 0.715  -0.162 P1  A1LZU 19 
A1LZU H1  H1  H 0 1 N N N N N N 114.818 105.206 159.707 -0.553 -3.268 -1.262 H1  A1LZU 20 
A1LZU H2  H2  H 0 1 N N N N N N 116.431 105.696 159.088 -1.924 -3.171 -0.131 H2  A1LZU 21 
A1LZU H3  H3  H 0 1 N N N N N N 116.280 104.965 160.722 -1.418 -1.728 -1.041 H3  A1LZU 22 
A1LZU H4  H4  H 0 1 N N N N N N 118.961 110.576 159.023 1.993  2.177  1.109  H4  A1LZU 23 
A1LZU H5  H5  H 0 1 N N N N N N 119.681 108.478 157.912 4.346  2.930  1.322  H5  A1LZU 24 
A1LZU H6  H6  H 0 1 N N N N N N 120.901 109.788 157.759 4.166  1.239  1.848  H6  A1LZU 25 
A1LZU H7  H7  H 0 1 N N N N N N 121.156 108.456 158.938 4.867  1.606  0.253  H7  A1LZU 26 
A1LZU H8  H8  H 0 1 N N N N N N 120.139 111.354 161.064 1.684  2.784  -1.275 H8  A1LZU 27 
A1LZU H9  H9  H 0 1 N N N N N N 121.423 110.132 160.774 2.896  3.832  -0.502 H9  A1LZU 28 
A1LZU H10 H10 H 0 1 N N N N N N 121.168 111.464 159.595 3.417  2.508  -1.571 H10 A1LZU 29 
A1LZU H11 H11 H 0 1 N N N N N N 116.909 110.734 158.662 -0.958 1.757  1.677  H11 A1LZU 30 
A1LZU H12 H12 H 0 1 N N N N N N 115.638 109.897 159.615 -0.254 1.745  0.042  H12 A1LZU 31 
A1LZU H13 H13 H 0 1 N N N N N N 115.157 107.653 159.816 -0.628 -1.621 1.307  H13 A1LZU 32 
A1LZU H14 H14 H 0 1 N N N N N N 114.505 107.954 162.189 0.895  -4.161 0.568  H14 A1LZU 33 
A1LZU H15 H15 H 0 1 N N N N N N 113.661 106.572 161.413 1.061  -3.258 2.093  H15 A1LZU 34 
A1LZU H16 H16 H 0 1 N N N N N N 115.032 106.272 162.533 -0.476 -4.065 1.700  H16 A1LZU 35 
A1LZU H17 H17 H 0 1 N N N N N N 120.321 109.159 162.054 4.083  0.386  -1.439 H17 A1LZU 36 
A1LZU H18 H18 H 0 1 N N N N N N 119.091 107.721 163.602 3.592  -1.907 -2.185 H18 A1LZU 37 
A1LZU H19 H19 H 0 1 N N N N N N 116.947 106.748 162.935 1.671  -3.126 -1.245 H19 A1LZU 38 
A1LZU H20 H20 H 0 1 N N N N N N 112.587 110.572 158.417 -2.310 0.937  -2.230 H20 A1LZU 39 
A1LZU H21 H21 H 0 1 N N N N N N 114.827 112.505 156.241 -4.813 -0.335 -0.786 H21 A1LZU 40 
# 
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 
A1LZU O3  P1  DOUB N N 1  
A1LZU O5  P1  SING N N 2  
A1LZU P1  O2  SING N N 3  
A1LZU P1  O4  SING N N 4  
A1LZU O2  C13 SING N N 5  
A1LZU C11 C10 SING N N 6  
A1LZU C13 O1  SING N N 7  
A1LZU O1  C5  SING N N 8  
A1LZU C10 C12 SING N N 9  
A1LZU C10 C6  SING N N 10 
A1LZU C1  C2  SING N N 11 
A1LZU C5  C6  DOUB Y N 12 
A1LZU C5  C4  SING Y N 13 
A1LZU C6  C7  SING Y N 14 
A1LZU C2  C4  SING N N 15 
A1LZU C2  C3  SING N N 16 
A1LZU C4  C9  DOUB Y N 17 
A1LZU C7  C8  DOUB Y N 18 
A1LZU C9  C8  SING Y N 19 
A1LZU C1  H1  SING N N 20 
A1LZU C1  H2  SING N N 21 
A1LZU C1  H3  SING N N 22 
A1LZU C10 H4  SING N N 23 
A1LZU C11 H5  SING N N 24 
A1LZU C11 H6  SING N N 25 
A1LZU C11 H7  SING N N 26 
A1LZU C12 H8  SING N N 27 
A1LZU C12 H9  SING N N 28 
A1LZU C12 H10 SING N N 29 
A1LZU C13 H11 SING N N 30 
A1LZU C13 H12 SING N N 31 
A1LZU C2  H13 SING N N 32 
A1LZU C3  H14 SING N N 33 
A1LZU C3  H15 SING N N 34 
A1LZU C3  H16 SING N N 35 
A1LZU C7  H17 SING N N 36 
A1LZU C8  H18 SING N N 37 
A1LZU C9  H19 SING N N 38 
A1LZU O4  H20 SING N N 39 
A1LZU O5  H21 SING N N 40 
# 
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 
A1LZU InChI            InChI                1.06  "InChI=1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)" 
A1LZU InChIKey         InChI                1.06  QVNNONOFASOXQV-UHFFFAOYSA-N                                                                                 
A1LZU SMILES_CANONICAL CACTVS               3.385 "CC(C)c1cccc(C(C)C)c1OCO[P](O)(O)=O"                                                                        
A1LZU SMILES           CACTVS               3.385 "CC(C)c1cccc(C(C)C)c1OCO[P](O)(O)=O"                                                                        
A1LZU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1cccc(c1OCOP(=O)(O)O)C(C)C"                                                                          
A1LZU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)c1cccc(c1OCOP(=O)(O)O)C(C)C"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1LZU 
_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        "[2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LZU "Create component" 2024-03-29 PDBJ 
A1LZU "Initial release"  2024-05-22 RCSB 
# 
