data_A1MAK
# 
_chem_comp.id                                    A1MAK 
_chem_comp.name                                  "drimenyl phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H27 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2,5,5,8~{a}-tetramethyl-1,2,3,4,4~{a},6,7,8-octahydronaphthalen-1-yl)methyl dihydrogen phosphate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-26 
_chem_comp.pdbx_modified_date                    2025-09-05 
_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                        302.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1MAK 
_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        9M7E 
_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 
A1MAK C2   C1  C 0 1 N N N N N N -53.893 -37.688 -8.857  -3.893 1.566  -0.717 C2   A1MAK 1  
A1MAK C3   C2  C 0 1 N N N N N N -55.093 -38.604 -8.578  -3.856 0.142  -0.157 C3   A1MAK 2  
A1MAK C4   C3  C 0 1 N N S N N N -55.321 -39.515 -9.826  -2.486 -0.484 -0.326 C4   A1MAK 3  
A1MAK C1   C4  C 0 1 N N N N N N -52.645 -38.432 -9.306  -2.784 2.409  -0.093 C1   A1MAK 4  
A1MAK C10  C5  C 0 1 N N S N N N -54.452 -40.777 -11.845 -0.035 -0.248 -0.475 C10  A1MAK 5  
A1MAK C11  C6  C 0 1 N N N N N N -53.550 -41.404 -9.556  -1.157 0.441  1.638  C11  A1MAK 6  
A1MAK C12  C7  C 0 1 N N N N N N -54.848 -39.363 -7.269  -4.332 0.151  1.294  C12  A1MAK 7  
A1MAK C13  C8  C 0 1 N N N N N N -56.328 -37.722 -8.366  -4.874 -0.684 -0.974 C13  A1MAK 8  
A1MAK C14  C9  C 0 1 N N N N N N -53.483 -41.802 -12.438 1.191  0.393  0.177  C14  A1MAK 9  
A1MAK C15  C10 C 0 1 N N N N N N -56.472 -41.448 -13.310 1.308  -2.442 -0.393 C15  A1MAK 10 
A1MAK C5   C11 C 0 1 N N S N N N -54.067 -40.242 -10.423 -1.312 0.383  0.118  C5   A1MAK 11 
A1MAK C6   C12 C 0 1 N N N N N N -52.936 -39.210 -10.581 -1.431 1.798  -0.451 C6   A1MAK 12 
A1MAK C7   C13 C 0 1 N N N N N N -56.478 -40.503 -9.644  -2.402 -1.848 0.361  C7   A1MAK 13 
A1MAK C8   C14 C 0 1 N N N N N N -56.612 -41.391 -10.840 -1.030 -2.428 0.150  C8   A1MAK 14 
A1MAK C9   C15 C 0 1 N N N N N N -55.894 -41.233 -11.940 -0.008 -1.724 -0.215 C9   A1MAK 15 
A1MAK O16  O1  O 0 1 N N N N N N -53.583 -41.811 -13.879 2.376  -0.087 -0.461 O16  A1MAK 16 
A1MAK O18  O2  O 0 1 N N N N N N -54.836 -43.957 -14.156 3.941  1.857  -0.080 O18  A1MAK 17 
A1MAK O19  O3  O 0 1 N N N N N N -53.655 -42.908 -16.131 4.161  -0.125 1.469  O19  A1MAK 18 
A1MAK O20  O4  O 0 1 N N N N N N -52.313 -43.935 -14.255 4.935  -0.255 -1.041 O20  A1MAK 19 
A1MAK P17  P1  P 0 1 N N N N N N -53.598 -43.238 -14.655 3.855  0.380  -0.029 P17  A1MAK 20 
A1MAK H2B  H1  H 0 1 N N N N N N -54.176 -36.977 -9.647  -3.759 1.528  -1.800 H2B  A1MAK 21 
A1MAK H4   H3  H 0 1 N N N N N N -55.652 -38.829 -10.619 -2.348 -0.672 -1.419 H4   A1MAK 22 
A1MAK H1B  H5  H 0 1 N N N N N N -51.838 -37.709 -9.496  -2.833 3.424  -0.505 H1B  A1MAK 23 
A1MAK H10  H7  H 0 1 N N N N N N -54.381 -39.899 -12.504 -0.016 -0.067 -1.547 H10  A1MAK 24 
A1MAK H11B H9  H 0 0 N N N N N N -54.347 -42.152 -9.432  -0.990 -0.564 2.025  H11B A1MAK 25 
A1MAK H11A H10 H 0 0 N N N N N N -52.683 -41.870 -10.047 -0.307 1.074  1.892  H11A A1MAK 26 
A1MAK H11C H11 H 0 0 N N N N N N -53.251 -41.020 -8.569  -2.063 0.854  2.080  H11C A1MAK 27 
A1MAK H12B H12 H 0 0 N N N N N N -55.704 -40.022 -7.061  -5.390 0.412  1.328  H12B A1MAK 28 
A1MAK H12A H13 H 0 0 N N N N N N -53.934 -39.967 -7.361  -4.189 -0.838 1.729  H12A A1MAK 29 
A1MAK H12C H14 H 0 0 N N N N N N -54.731 -38.644 -6.445  -3.758 0.884  1.860  H12C A1MAK 30 
A1MAK H13A H15 H 0 0 N N N N N N -57.203 -38.358 -8.164  -4.589 -0.675 -2.026 H13A A1MAK 31 
A1MAK H13C H16 H 0 0 N N N N N N -56.157 -37.051 -7.511  -4.884 -1.712 -0.610 H13C A1MAK 32 
A1MAK H13B H17 H 0 0 N N N N N N -56.511 -37.124 -9.271  -5.868 -0.250 -0.863 H13B A1MAK 33 
A1MAK H14A H18 H 0 0 N N N N N N -52.455 -41.540 -12.147 1.134  1.477  0.070  H14A A1MAK 34 
A1MAK H14B H19 H 0 0 N N N N N N -53.730 -42.801 -12.051 1.217  0.134  1.235  H14B A1MAK 35 
A1MAK H15B H20 H 0 0 N N N N N N -57.518 -41.775 -13.220 1.854  -2.437 0.550  H15B A1MAK 36 
A1MAK H15A H21 H 0 0 N N N N N N -56.430 -40.507 -13.878 1.121  -3.471 -0.699 H15A A1MAK 37 
A1MAK H15C H22 H 0 0 N N N N N N -55.891 -42.220 -13.836 1.897  -1.936 -1.157 H15C A1MAK 38 
A1MAK H6B  H25 H 0 1 N N N N N N -53.223 -38.496 -11.367 -1.329 1.762  -1.536 H6B  A1MAK 39 
A1MAK H6A  H26 H 0 1 N N N N N N -52.020 -39.740 -10.883 -0.641 2.428  -0.038 H6A  A1MAK 40 
A1MAK H7B  H27 H 0 1 N N N N N N -56.287 -41.122 -8.755  -2.592 -1.778 1.426  H7B  A1MAK 41 
A1MAK H7A  H28 H 0 1 N N N N N N -57.413 -39.941 -9.506  -3.127 -2.532 -0.086 H7A  A1MAK 42 
A1MAK H8   H29 H 0 1 N N N N N N -57.328 -42.199 -10.804 -0.897 -3.484 0.315  H8   A1MAK 43 
A1MAK H9   H32 H 0 1 N N N N N N -54.477 -43.217 -16.494 4.122  -1.085 1.576  H9   A1MAK 44 
A1MAK H11  H33 H 0 1 N N N N N N -52.518 -44.715 -13.752 5.850  -0.015 -0.840 H11  A1MAK 45 
A1MAK H1   H1  H 0 1 N N N N N N -53.656 -37.137 -7.935  -4.864 2.014  -0.495 H1   A1MAK 46 
A1MAK H2   H2  H 0 1 N N N N N N -52.333 -39.131 -8.516  -2.904 2.471  0.984  H2   A1MAK 47 
# 
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 
A1MAK C2  C3   SING N N 1  
A1MAK C2  C1   SING N N 2  
A1MAK C3  C12  SING N N 3  
A1MAK C3  C13  SING N N 4  
A1MAK C4  C7   SING N N 5  
A1MAK C1  C6   SING N N 6  
A1MAK C10 C14  SING N N 7  
A1MAK C10 C9   SING N N 8  
A1MAK C11 C5   SING N N 9  
A1MAK C14 O16  SING N N 10 
A1MAK C15 C9   SING N N 11 
A1MAK C5  C6   SING N N 12 
A1MAK C7  C8   SING N N 13 
A1MAK C8  C9   DOUB N N 14 
A1MAK O16 P17  SING N N 15 
A1MAK O18 P17  DOUB N N 16 
A1MAK O19 P17  SING N N 17 
A1MAK O20 P17  SING N N 18 
A1MAK C3  C4   SING N N 19 
A1MAK C2  H2B  SING N N 20 
A1MAK C4  H4   SING N N 21 
A1MAK C1  H1B  SING N N 22 
A1MAK C10 H10  SING N N 23 
A1MAK C11 H11B SING N N 24 
A1MAK C11 H11A SING N N 25 
A1MAK C11 H11C SING N N 26 
A1MAK C12 H12B SING N N 27 
A1MAK C12 H12A SING N N 28 
A1MAK C12 H12C SING N N 29 
A1MAK C13 H13A SING N N 30 
A1MAK C13 H13C SING N N 31 
A1MAK C13 H13B SING N N 32 
A1MAK C14 H14A SING N N 33 
A1MAK C14 H14B SING N N 34 
A1MAK C15 H15B SING N N 35 
A1MAK C15 H15A SING N N 36 
A1MAK C15 H15C SING N N 37 
A1MAK C6  H6B  SING N N 38 
A1MAK C6  H6A  SING N N 39 
A1MAK C7  H7B  SING N N 40 
A1MAK C7  H7A  SING N N 41 
A1MAK C8  H8   SING N N 42 
A1MAK O19 H9   SING N N 43 
A1MAK O20 H11  SING N N 44 
A1MAK C4  C5   SING N N 45 
A1MAK C5  C10  SING N N 46 
A1MAK C2  H1   SING N N 47 
A1MAK C1  H2   SING N N 48 
# 
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 
A1MAK InChI            InChI                1.06  "InChI=1S/C15H27O4P/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-19-20(16,17)18/h6,12-13H,5,7-10H2,1-4H3,(H2,16,17,18)/t12-,13-,15+/m0/s1" 
A1MAK InChIKey         InChI                1.06  SUUFHHSNBZAZJL-KCQAQPDRSA-N                                                                                                              
A1MAK SMILES_CANONICAL CACTVS               3.385 "CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO[P](O)(O)=O"                                                                                      
A1MAK SMILES           CACTVS               3.385 "CC1=CC[CH]2C(C)(C)CCC[C]2(C)[CH]1CO[P](O)(O)=O"                                                                                         
A1MAK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CC[C@@H]2[C@@]([C@H]1COP(=O)(O)O)(CCCC2(C)C)C"                                                                                      
A1MAK SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=CCC2C(CCCC2(C1COP(=O)(O)O)C)(C)C"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1MAK 
_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        "[(1~{S},4~{a}~{S},8~{a}~{S})-2,5,5,8~{a}-tetramethyl-1,4,4~{a},6,7,8-hexahydronaphthalen-1-yl]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 
A1MAK "Create component" 2025-06-26 PDBJ 
A1MAK "Initial release"  2025-09-10 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1MAK 
_pdbx_chem_comp_synonyms.name         "(2,5,5,8~{a}-tetramethyl-1,2,3,4,4~{a},6,7,8-octahydronaphthalen-1-yl)methyl dihydrogen phosphate" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
