data_HY4
# 
_chem_comp.id                                    HY4 
_chem_comp.name                                  "(2R)-2,3-dibutoxypropyl hydrogen (S)-propylphosphonate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H31 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-04-16 
_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                        310.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HY4 
_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        4PO3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
HY4 O11 O11 O 0 1 N N N N N N -6.107 -27.130 8.289  -3.714 0.979  1.583  O11 HY4 1  
HY4 P13 P13 P 0 1 N N N N N N -4.773 -27.843 8.274  -3.480 0.877  0.125  P13 HY4 2  
HY4 C3  C3  C 0 1 N N N N N N -3.313 -26.794 8.185  -4.562 -0.414 -0.575 C3  HY4 3  
HY4 C2  C2  C 0 1 N N N N N N -3.544 -25.457 8.822  -6.017 -0.113 -0.210 C2  HY4 4  
HY4 C1  C1  C 0 1 N N N N N N -2.192 -24.836 9.223  -6.924 -1.196 -0.797 C1  HY4 5  
HY4 O5  O5  O 0 1 N N N N N N -4.486 -28.957 9.461  -1.941 0.492  -0.145 O5  HY4 6  
HY4 C6  C6  C 0 1 N N N N N N -5.278 -29.454 10.538 -0.846 1.251  0.372  C6  HY4 7  
HY4 C7  C7  C 0 1 N N R N N N -4.376 -29.569 11.786 0.472  0.613  -0.072 C7  HY4 8  
HY4 O50 O50 O 0 1 N N N N N N -5.134 -30.280 12.763 0.597  -0.682 0.520  O50 HY4 9  
HY4 C33 C33 C 0 1 N N N N N N -4.926 -30.062 14.186 1.345  -1.611 -0.268 C33 HY4 10 
HY4 C30 C30 C 0 1 N N N N N N -3.501 -30.251 14.738 1.414  -2.956 0.459  C30 HY4 11 
HY4 C31 C31 C 0 1 N N N N N N -3.410 -30.384 16.262 2.214  -3.950 -0.384 C31 HY4 12 
HY4 C32 C32 C 0 1 N N N N N N -3.374 -31.811 16.772 2.283  -5.295 0.343  C32 HY4 13 
HY4 C8  C8  C 0 1 N N N N N N -3.807 -28.200 12.243 1.641  1.493  0.375  C8  HY4 14 
HY4 O9  O9  O 0 1 N N N N N N -2.397 -27.975 11.936 2.863  0.959  -0.138 O9  HY4 15 
HY4 C26 C26 C 0 1 N N N N N N -1.371 -28.089 12.968 4.023  1.711  0.224  C26 HY4 16 
HY4 C27 C27 C 0 1 N N N N N N -1.427 -27.004 14.073 5.266  1.052  -0.377 C27 HY4 17 
HY4 C28 C28 C 0 1 N N N N N N -0.423 -25.868 13.879 6.508  1.857  0.010  C28 HY4 18 
HY4 C29 C29 C 0 1 N N N N N N -0.262 -25.436 12.425 7.751  1.198  -0.591 C29 HY4 19 
HY4 H2  H2  H 0 1 N N N N N N -2.483 -27.296 8.703  -4.454 -0.429 -1.659 H2  HY4 20 
HY4 H3  H3  H 0 1 N N N N N N -3.048 -26.643 7.128  -4.278 -1.385 -0.168 H3  HY4 21 
HY4 H4  H4  H 0 1 N N N N N N -4.054 -24.794 8.108  -6.124 -0.098 0.875  H4  HY4 22 
HY4 H5  H5  H 0 1 N N N N N N -4.170 -25.581 9.718  -6.300 0.858  -0.617 H5  HY4 23 
HY4 H6  H6  H 0 1 N N N N N N -2.363 -23.855 9.690  -7.961 -0.981 -0.538 H6  HY4 24 
HY4 H7  H7  H 0 1 N N N N N N -1.682 -25.499 9.938  -6.817 -1.211 -1.882 H7  HY4 25 
HY4 H8  H8  H 0 1 N N N N N N -1.566 -24.711 8.327  -6.641 -2.167 -0.391 H8  HY4 26 
HY4 H9  H9  H 0 1 N N N N N N -6.108 -28.761 10.741 -0.901 2.272  -0.007 H9  HY4 27 
HY4 H10 H10 H 0 1 N N N N N N -5.682 -30.444 10.278 -0.895 1.264  1.461  H10 HY4 28 
HY4 H11 H11 H 0 1 N N N N N N -3.515 -30.190 11.500 0.483  0.519  -1.158 H11 HY4 29 
HY4 H12 H12 H 0 1 N N N N N N -5.230 -29.028 14.408 0.856  -1.744 -1.233 H12 HY4 30 
HY4 H13 H13 H 0 1 N N N N N N -5.583 -30.761 14.725 2.354  -1.228 -0.421 H13 HY4 31 
HY4 H14 H14 H 0 1 N N N N N N -3.080 -31.163 14.290 1.902  -2.822 1.424  H14 HY4 32 
HY4 H15 H15 H 0 1 N N N N N N -2.899 -29.382 14.435 0.405  -3.338 0.612  H15 HY4 33 
HY4 H16 H16 H 0 1 N N N N N N -2.492 -29.877 16.596 1.726  -4.084 -1.349 H16 HY4 34 
HY4 H17 H17 H 0 1 N N N N N N -4.286 -29.885 16.702 3.223  -3.568 -0.537 H17 HY4 35 
HY4 H18 H18 H 0 1 N N N N N N -3.309 -31.807 17.870 2.772  -5.162 1.308  H18 HY4 36 
HY4 H19 H19 H 0 1 N N N N N N -4.290 -32.335 16.461 1.274  -5.678 0.496  H19 HY4 37 
HY4 H20 H20 H 0 1 N N N N N N -2.497 -32.327 16.355 2.853  -6.004 -0.258 H20 HY4 38 
HY4 H21 H21 H 0 1 N N N N N N -4.392 -27.408 11.752 1.499  2.505  -0.003 H21 HY4 39 
HY4 H22 H22 H 0 1 N N N N N N -3.933 -28.127 13.333 1.683  1.515  1.464  H22 HY4 40 
HY4 H23 H23 H 0 1 N N N N N N -1.480 -29.072 13.450 3.930  2.728  -0.158 H23 HY4 41 
HY4 H24 H24 H 0 1 N N N N N N -0.388 -28.027 12.479 4.115  1.738  1.309  H24 HY4 42 
HY4 H25 H25 H 0 1 N N N N N N -2.439 -26.573 14.084 5.358  0.035  0.005  H25 HY4 43 
HY4 H26 H26 H 0 1 N N N N N N -1.223 -27.485 15.041 5.174  1.026  -1.463 H26 HY4 44 
HY4 H27 H27 H 0 1 N N N N N N 0.556  -26.202 14.253 6.415  2.874  -0.372 H27 HY4 45 
HY4 H28 H28 H 0 1 N N N N N N -0.762 -25.000 14.464 6.600  1.884  1.096  H28 HY4 46 
HY4 H29 H29 H 0 1 N N N N N N 0.472  -24.619 12.364 8.636  1.771  -0.315 H29 HY4 47 
HY4 H30 H30 H 0 1 N N N N N N 0.088  -26.289 11.826 7.843  0.181  -0.209 H30 HY4 48 
HY4 H31 H31 H 0 1 N N N N N N -1.231 -25.088 12.037 7.659  1.171  -1.677 H31 HY4 49 
HY4 O14 O14 O 0 1 N Y N N N N ?      ?       ?      -3.811 2.290  -0.572 O14 HY4 50 
HY4 H1  H1  H 0 1 N Y N N N N ?      ?       ?      -3.679 2.296  -1.530 H1  HY4 51 
# 
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 
HY4 C3  P13 SING N N 1  
HY4 C3  C2  SING N N 2  
HY4 P13 O11 DOUB N N 3  
HY4 P13 O5  SING N N 4  
HY4 C2  C1  SING N N 5  
HY4 O5  C6  SING N N 6  
HY4 C6  C7  SING N N 7  
HY4 C7  C8  SING N N 8  
HY4 C7  O50 SING N N 9  
HY4 O9  C8  SING N N 10 
HY4 O9  C26 SING N N 11 
HY4 C29 C28 SING N N 12 
HY4 O50 C33 SING N N 13 
HY4 C26 C27 SING N N 14 
HY4 C28 C27 SING N N 15 
HY4 C33 C30 SING N N 16 
HY4 C30 C31 SING N N 17 
HY4 C31 C32 SING N N 18 
HY4 C3  H2  SING N N 19 
HY4 C3  H3  SING N N 20 
HY4 C2  H4  SING N N 21 
HY4 C2  H5  SING N N 22 
HY4 C1  H6  SING N N 23 
HY4 C1  H7  SING N N 24 
HY4 C1  H8  SING N N 25 
HY4 C6  H9  SING N N 26 
HY4 C6  H10 SING N N 27 
HY4 C7  H11 SING N N 28 
HY4 C33 H12 SING N N 29 
HY4 C33 H13 SING N N 30 
HY4 C30 H14 SING N N 31 
HY4 C30 H15 SING N N 32 
HY4 C31 H16 SING N N 33 
HY4 C31 H17 SING N N 34 
HY4 C32 H18 SING N N 35 
HY4 C32 H19 SING N N 36 
HY4 C32 H20 SING N N 37 
HY4 C8  H21 SING N N 38 
HY4 C8  H22 SING N N 39 
HY4 C26 H23 SING N N 40 
HY4 C26 H24 SING N N 41 
HY4 C27 H25 SING N N 42 
HY4 C27 H26 SING N N 43 
HY4 C28 H27 SING N N 44 
HY4 C28 H28 SING N N 45 
HY4 C29 H29 SING N N 46 
HY4 C29 H30 SING N N 47 
HY4 C29 H31 SING N N 48 
HY4 P13 O14 SING N N 49 
HY4 O14 H1  SING N N 50 
# 
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 
HY4 SMILES           ACDLabs              12.01 "O=P(OCC(OCCCC)COCCCC)(O)CCC"                                                                                   
HY4 InChI            InChI                1.03  "InChI=1S/C14H31O5P/c1-4-7-9-17-12-14(18-10-8-5-2)13-19-20(15,16)11-6-3/h14H,4-13H2,1-3H3,(H,15,16)/t14-/m1/s1" 
HY4 InChIKey         InChI                1.03  WAMWNDWVNQLPHK-CQSZACIVSA-N                                                                                     
HY4 SMILES_CANONICAL CACTVS               3.385 "CCCCOC[C@H](CO[P](O)(=O)CCC)OCCCC"                                                                             
HY4 SMILES           CACTVS               3.385 "CCCCOC[CH](CO[P](O)(=O)CCC)OCCCC"                                                                              
HY4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCOC[C@H](COP(=O)(CCC)O)OCCCC"                                                                               
HY4 SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCOCC(COP(=O)(CCC)O)OCCCC"                                                                                   
# 
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 
HY4 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-2,3-dibutoxypropyl hydrogen (S)-propylphosphonate" 
HY4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R)-2,3-dibutoxypropoxy]-propyl-phosphinic 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 
HY4 "Create component" 2014-04-16 RCSB 
HY4 "Initial release"  2014-06-11 RCSB 
HY4 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            HY4 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_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               P13 
_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      ? 
# 
