data_E9H
# 
_chem_comp.id                                    E9H 
_chem_comp.name                                  "hexadecyl dihydrogen phosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H35 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-03-06 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        322.420 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E9H 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6FVJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
E9H O1  O1  O 0 1 N N N N N N 144.202 236.237 -190.236 9.482   1.184  0.076  O1  E9H 1  
E9H C1  C1  C 0 1 N N N N N N 144.626 233.204 -190.419 5.780   -0.305 0.044  C1  E9H 2  
E9H C2  C2  C 0 1 N N N N N N 144.975 231.853 -189.800 4.520   0.559  -0.021 C2  E9H 3  
E9H O2  O2  O 0 1 N N N N N N 143.564 233.799 -189.677 6.936   0.533  -0.014 O2  E9H 4  
E9H C3  C3  C 0 1 N N N N N N 144.598 230.706 -190.726 3.282   -0.338 0.042  C3  E9H 5  
E9H C4  C4  C 0 1 N N N N N N 143.753 229.687 -189.969 2.022   0.526  -0.023 C4  E9H 6  
E9H P1  P1  P 0 1 N N N N N N 143.093 235.332 -189.860 8.440   -0.042 0.030  P1  E9H 7  
E9H O3  O3  O 0 1 N Y N N N N 142.509 235.771 -188.433 8.713   -0.929 -1.285 O3  E9H 8  
E9H O4  O4  O 0 1 N N N N N N 141.950 235.451 -190.970 8.611   -0.882 1.236  O4  E9H 9  
E9H H1  H1  H 0 1 N N N N N N 143.987 236.682 -191.047 10.409  0.911  0.104  H1  E9H 10 
E9H H2  H2  H 0 1 N N N N N N 145.508 233.861 -190.390 5.787   -0.869 0.976  H2  E9H 11 
E9H H4  H4  H 0 1 N N N N N N 144.429 231.742 -188.851 4.510   1.251  0.822  H4  E9H 12 
E9H H6  H6  H 0 1 N N N N N N 145.513 230.219 -191.096 3.292   -1.029 -0.801 H6  E9H 13 
E9H H8  H8  H 0 1 N N N N N N 142.986 230.436 -189.723 2.015   1.090  -0.956 H8  E9H 14 
E9H C5  C5  C 0 1 N N N N N N ?       ?       ?        0.784   -0.371 0.039  C5  E9H 15 
E9H C6  C6  C 0 1 N N N N N N ?       ?       ?        -0.477  0.493  -0.025 C6  E9H 16 
E9H C7  C7  C 0 1 N N N N N N ?       ?       ?        -1.714  -0.404 0.037  C7  E9H 17 
E9H C8  C8  C 0 1 N N N N N N ?       ?       ?        -2.975  0.461  -0.027 C8  E9H 18 
E9H C9  C9  C 0 1 N N N N N N ?       ?       ?        -4.213  -0.437 0.035  C9  E9H 19 
E9H C10 C10 C 0 1 N N N N N N ?       ?       ?        -5.473  0.428  -0.029 C10 E9H 20 
E9H C11 C11 C 0 1 N N N N N N ?       ?       ?        -6.711  -0.470 0.033  C11 E9H 21 
E9H C12 C12 C 0 1 N N N N N N ?       ?       ?        -7.971  0.394  -0.031 C12 E9H 22 
E9H C13 C13 C 0 1 N N N N N N ?       ?       ?        -9.209  -0.503 0.031  C13 E9H 23 
E9H C14 C14 C 0 1 N N N N N N ?       ?       ?        -10.470 0.362  -0.034 C14 E9H 24 
E9H C15 C15 C 0 1 N N N N N N ?       ?       ?        -11.707 -0.536 0.029  C15 E9H 25 
E9H C16 C16 C 0 1 N N N N N N ?       ?       ?        -12.968 0.329  -0.036 C16 E9H 26 
E9H H5  H5  H 0 1 N N N N N N 144.310 233.060 -191.463 5.790   -0.997 -0.799 H5  E9H 27 
E9H H7  H7  H 0 1 N N N N N N 146.057 231.816 -189.607 4.513   1.123  -0.953 H7  E9H 28 
E9H H3  H3  H 0 1 N N N N N N 144.022 231.098 -191.577 3.289   -0.902 0.974  H3  E9H 29 
E9H H9  H9  H 0 1 N N N N N N 143.471 229.164 -190.895 2.012   1.218  0.820  H9  E9H 30 
E9H H10 H10 H 0 1 N N N N N N 141.596 236.017 -188.526 8.618   -0.442 -2.115 H10 E9H 31 
E9H H11 H11 H 0 1 N N N N N N ?       ?       ?        0.794   -1.062 -0.803 H11 E9H 32 
E9H H12 H12 H 0 1 N N N N N N ?       ?       ?        0.791   -0.935 0.972  H12 E9H 33 
E9H H13 H13 H 0 1 N N N N N N ?       ?       ?        -0.486  1.185  0.818  H13 E9H 34 
E9H H14 H14 H 0 1 N N N N N N ?       ?       ?        -0.483  1.057  -0.958 H14 E9H 35 
E9H H15 H15 H 0 1 N N N N N N ?       ?       ?        -1.704  -1.095 -0.805 H15 E9H 36 
E9H H16 H16 H 0 1 N N N N N N ?       ?       ?        -1.708  -0.968 0.970  H16 E9H 37 
E9H H17 H17 H 0 1 N N N N N N ?       ?       ?        -2.985  1.152  0.816  H17 E9H 38 
E9H H18 H18 H 0 1 N N N N N N ?       ?       ?        -2.982  1.024  -0.960 H18 E9H 39 
E9H H19 H19 H 0 1 N N N N N N ?       ?       ?        -4.203  -1.128 -0.808 H19 E9H 40 
E9H H20 H20 H 0 1 N N N N N N ?       ?       ?        -4.206  -1.001 0.968  H20 E9H 41 
E9H H21 H21 H 0 1 N N N N N N ?       ?       ?        -5.483  1.119  0.813  H21 E9H 42 
E9H H22 H22 H 0 1 N N N N N N ?       ?       ?        -5.480  0.992  -0.962 H22 E9H 43 
E9H H23 H23 H 0 1 N N N N N N ?       ?       ?        -6.701  -1.161 -0.810 H23 E9H 44 
E9H H24 H24 H 0 1 N N N N N N ?       ?       ?        -6.704  -1.034 0.966  H24 E9H 45 
E9H H25 H25 H 0 1 N N N N N N ?       ?       ?        -7.981  1.086  0.811  H25 E9H 46 
E9H H26 H26 H 0 1 N N N N N N ?       ?       ?        -7.978  0.959  -0.964 H26 E9H 47 
E9H H27 H27 H 0 1 N N N N N N ?       ?       ?        -9.199  -1.194 -0.812 H27 E9H 48 
E9H H28 H28 H 0 1 N N N N N N ?       ?       ?        -9.202  -1.067 0.964  H28 E9H 49 
E9H H29 H29 H 0 1 N N N N N N ?       ?       ?        -10.480 1.053  0.809  H29 E9H 50 
E9H H30 H30 H 0 1 N N N N N N ?       ?       ?        -10.476 0.925  -0.966 H30 E9H 51 
E9H H31 H31 H 0 1 N N N N N N ?       ?       ?        -11.697 -1.227 -0.814 H31 E9H 52 
E9H H32 H32 H 0 1 N N N N N N ?       ?       ?        -11.701 -1.100 0.961  H32 E9H 53 
E9H H33 H33 H 0 1 N N N N N N ?       ?       ?        -13.850 -0.311 0.009  H33 E9H 54 
E9H H34 H34 H 0 1 N N N N N N ?       ?       ?        -12.978 1.020  0.807  H34 E9H 55 
E9H H35 H35 H 0 1 N N N N N N ?       ?       ?        -12.975 0.893  -0.968 H35 E9H 56 
# 
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 
E9H O4  P1  DOUB N N 1  
E9H C3  C4  SING N N 2  
E9H C3  C2  SING N N 3  
E9H C1  C2  SING N N 4  
E9H C1  O2  SING N N 5  
E9H O1  P1  SING N N 6  
E9H P1  O2  SING N N 7  
E9H P1  O3  SING N N 8  
E9H O1  H1  SING N N 9  
E9H C1  H2  SING N N 10 
E9H C2  H4  SING N N 11 
E9H C3  H6  SING N N 12 
E9H C4  H8  SING N N 13 
E9H C4  C5  SING N N 14 
E9H C5  C6  SING N N 15 
E9H C6  C7  SING N N 16 
E9H C9  C10 SING N N 17 
E9H C10 C11 SING N N 18 
E9H C11 C12 SING N N 19 
E9H C12 C13 SING N N 20 
E9H C13 C14 SING N N 21 
E9H C14 C15 SING N N 22 
E9H C15 C16 SING N N 23 
E9H C7  C8  SING N N 24 
E9H C8  C9  SING N N 25 
E9H C1  H5  SING N N 26 
E9H C2  H7  SING N N 27 
E9H C3  H3  SING N N 28 
E9H C4  H9  SING N N 29 
E9H O3  H10 SING N N 30 
E9H C5  H11 SING N N 31 
E9H C5  H12 SING N N 32 
E9H C6  H13 SING N N 33 
E9H C6  H14 SING N N 34 
E9H C7  H15 SING N N 35 
E9H C7  H16 SING N N 36 
E9H C8  H17 SING N N 37 
E9H C8  H18 SING N N 38 
E9H C9  H19 SING N N 39 
E9H C9  H20 SING N N 40 
E9H C10 H21 SING N N 41 
E9H C10 H22 SING N N 42 
E9H C11 H23 SING N N 43 
E9H C11 H24 SING N N 44 
E9H C12 H25 SING N N 45 
E9H C12 H26 SING N N 46 
E9H C13 H27 SING N N 47 
E9H C13 H28 SING N N 48 
E9H C14 H29 SING N N 49 
E9H C14 H30 SING N N 50 
E9H C15 H31 SING N N 51 
E9H C15 H32 SING N N 52 
E9H C16 H33 SING N N 53 
E9H C16 H34 SING N N 54 
E9H C16 H35 SING N N 55 
# 
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 
E9H InChI            InChI                1.03  "InChI=1S/C16H35O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-16H2,1H3,(H2,17,18,19)" 
E9H InChIKey         InChI                1.03  ZUVCYFMOHFTGDM-UHFFFAOYSA-N                                                                           
E9H SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCO[P](O)(O)=O"                                                                        
E9H SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCO[P](O)(O)=O"                                                                        
E9H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCOP(=O)(O)O"                                                                          
E9H SMILES           "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCOP(=O)(O)O"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           E9H 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "hexadecyl 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 
E9H "Create component" 2018-03-06 EBI  
E9H "Initial release"  2018-10-24 RCSB 
E9H "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            E9H 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Lipid/lipid-like 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               P1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
