data_6O9
# 
_chem_comp.id                                    6O9 
_chem_comp.name                                  "(2S)-2-(acetyloxy)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propyl pentanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H24 N O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-12 
_chem_comp.pdbx_modified_date                    2016-05-20 
_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                        341.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6O9 
_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        5IRX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
6O9 N01  N1  N 0 1 N N N 146.760 131.853 156.777 -6.538 -1.119 1.784  N01  6O9 1  
6O9 C02  C1  C 0 1 N N N 147.966 132.625 156.606 -6.691 -0.883 0.342  C02  6O9 2  
6O9 C03  C2  C 0 1 N N N 147.886 133.361 155.277 -5.849 0.327  -0.069 C03  6O9 3  
6O9 O04  O1  O 0 1 N N N 149.070 133.139 154.571 -4.464 0.030  0.120  O04  6O9 4  
6O9 P05  P1  P 0 1 N N N 149.313 131.631 153.961 -3.289 1.079  -0.212 P05  6O9 5  
6O9 O06  O2  O 0 1 N N N 148.320 130.686 154.590 -3.406 2.345  0.775  O06  6O9 6  
6O9 O07  O3  O 0 1 N N N 150.719 131.172 154.265 -3.416 1.533  -1.615 O07  6O9 7  
6O9 O08  O4  O 0 1 N N N 149.069 131.671 152.335 -1.860 0.367  -0.005 O08  6O9 8  
6O9 C09  C3  C 0 1 N N N 148.483 130.560 151.725 -0.621 1.004  -0.321 C09  6O9 9  
6O9 C10  C4  C 0 1 N N S 147.193 130.995 151.041 0.536  0.053  -0.006 C10  6O9 10 
6O9 C11  C5  C 0 1 N N N 146.731 129.987 149.994 1.866  0.778  -0.225 C11  6O9 11 
6O9 O12  O5  O 0 1 N N N 146.067 130.668 148.973 2.960  -0.084 0.186  O12  6O9 12 
6O9 C13  C6  C 0 1 N N N 145.916 129.928 147.799 4.203  0.406  0.057  C13  6O9 13 
6O9 C14  C7  C 0 1 N N N 145.278 130.585 146.584 5.389  -0.431 0.464  C14  6O9 14 
6O9 C15  C8  C 0 1 N N N 145.510 129.837 145.279 6.677  0.356  0.217  C15  6O9 15 
6O9 C16  C9  C 0 1 N N N 144.471 130.213 144.231 7.881  -0.493 0.629  C16  6O9 16 
6O9 C17  C10 C 0 1 N N N 144.809 129.745 142.821 9.169  0.294  0.382  C17  6O9 17 
6O9 O18  O6  O 0 1 N N N 146.276 128.804 147.749 4.371  1.518  -0.385 O18  6O9 18 
6O9 O19  O7  O 0 1 N N N 147.423 132.221 150.406 0.465  -1.103 -0.882 O19  6O9 19 
6O9 C20  C11 C 0 1 N N N 147.101 133.353 151.167 -0.249 -2.153 -0.447 C20  6O9 20 
6O9 C21  C12 C 0 1 N N N 146.752 134.672 150.473 -0.368 -3.389 -1.301 C21  6O9 21 
6O9 O22  O8  O 0 1 N N N 147.105 133.294 152.350 -0.795 -2.108 0.630  O22  6O9 22 
6O9 H012 H1  H 0 0 N N N 146.798 131.363 157.648 -7.084 -1.913 2.081  H012 6O9 23 
6O9 H011 H2  H 0 0 N N N 145.969 132.465 156.774 -5.566 -1.236 2.030  H011 6O9 24 
6O9 H022 H4  H 0 0 N N N 148.838 131.955 156.607 -6.357 -1.762 -0.207 H022 6O9 25 
6O9 H021 H5  H 0 0 N N N 148.061 133.351 157.427 -7.740 -0.690 0.116  H021 6O9 26 
6O9 H032 H6  H 0 0 N N N 147.759 134.439 155.458 -6.032 0.556  -1.119 H032 6O9 27 
6O9 H031 H7  H 0 0 N N N 147.032 132.984 154.696 -6.124 1.186  0.544  H031 6O9 28 
6O9 H2   H8  H 0 1 N N N 148.785 129.996 155.048 -3.332 2.122  1.712  H2   6O9 29 
6O9 H092 H9  H 0 0 N N N 148.259 129.797 152.485 -0.603 1.260  -1.380 H092 6O9 30 
6O9 H091 H10 H 0 0 N N N 149.174 130.142 150.978 -0.517 1.912  0.273  H091 6O9 31 
6O9 H101 H11 H 0 0 N N N 146.406 131.098 151.803 0.467  -0.272 1.032  H101 6O9 32 
6O9 H111 H12 H 0 0 N N N 146.048 129.260 150.458 1.975  1.025  -1.281 H111 6O9 33 
6O9 H112 H13 H 0 0 N N N 147.603 129.459 149.580 1.883  1.693  0.366  H112 6O9 34 
6O9 H141 H14 H 0 0 N N N 145.695 131.598 146.480 5.312  -0.680 1.522  H141 6O9 35 
6O9 H142 H15 H 0 0 N N N 144.194 130.651 146.756 5.405  -1.348 -0.125 H142 6O9 36 
6O9 H152 H16 H 0 0 N N N 145.450 128.756 145.471 6.754  0.605  -0.842 H152 6O9 37 
6O9 H151 H17 H 0 0 N N N 146.511 130.086 144.896 6.661  1.273  0.805  H151 6O9 38 
6O9 H161 H18 H 0 0 N N N 144.376 131.309 144.217 7.804  -0.742 1.688  H161 6O9 39 
6O9 H162 H19 H 0 0 N N N 143.509 129.765 144.522 7.897  -1.411 0.041  H162 6O9 40 
6O9 H173 H20 H 0 0 N N N 144.012 130.056 142.130 9.153  1.211  0.971  H173 6O9 41 
6O9 H172 H21 H 0 0 N N N 145.763 130.192 142.505 10.027 -0.312 0.676  H172 6O9 42 
6O9 H3   H22 H 0 1 N N N 144.897 128.649 142.810 9.246  0.543  -0.676 H3   6O9 43 
6O9 H213 H23 H 0 0 N N N 146.537 135.440 151.231 0.187  -3.244 -2.228 H213 6O9 44 
6O9 H212 H24 H 0 0 N N N 147.601 134.996 149.853 0.041  -4.244 -0.763 H212 6O9 45 
6O9 H4   H25 H 0 1 N N N 145.867 134.528 149.836 -1.418 -3.572 -1.531 H4   6O9 46 
# 
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 
6O9 C17 C16  SING N N 1  
6O9 C16 C15  SING N N 2  
6O9 C15 C14  SING N N 3  
6O9 C14 C13  SING N N 4  
6O9 O18 C13  DOUB N N 5  
6O9 C13 O12  SING N N 6  
6O9 O12 C11  SING N N 7  
6O9 C11 C10  SING N N 8  
6O9 O19 C10  SING N N 9  
6O9 O19 C20  SING N N 10 
6O9 C21 C20  SING N N 11 
6O9 C10 C09  SING N N 12 
6O9 C20 O22  DOUB N N 13 
6O9 C09 O08  SING N N 14 
6O9 O08 P05  SING N N 15 
6O9 P05 O07  DOUB N N 16 
6O9 P05 O04  SING N N 17 
6O9 P05 O06  SING N N 18 
6O9 O04 C03  SING N N 19 
6O9 C03 C02  SING N N 20 
6O9 C02 N01  SING N N 21 
6O9 N01 H012 SING N N 22 
6O9 N01 H011 SING N N 23 
6O9 C02 H022 SING N N 24 
6O9 C02 H021 SING N N 25 
6O9 C03 H032 SING N N 26 
6O9 C03 H031 SING N N 27 
6O9 O06 H2   SING N N 28 
6O9 C09 H092 SING N N 29 
6O9 C09 H091 SING N N 30 
6O9 C10 H101 SING N N 31 
6O9 C11 H111 SING N N 32 
6O9 C11 H112 SING N N 33 
6O9 C14 H141 SING N N 34 
6O9 C14 H142 SING N N 35 
6O9 C15 H152 SING N N 36 
6O9 C15 H151 SING N N 37 
6O9 C16 H161 SING N N 38 
6O9 C16 H162 SING N N 39 
6O9 C17 H173 SING N N 40 
6O9 C17 H172 SING N N 41 
6O9 C17 H3   SING N N 42 
6O9 C21 H213 SING N N 43 
6O9 C21 H212 SING N N 44 
6O9 C21 H4   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 
6O9 SMILES           ACDLabs              12.01 "NCCOP(=O)(O)OCC(COC(CCCC)=O)OC(=O)C"                                                                                    
6O9 InChI            InChI                1.03  "InChI=1S/C12H24NO8P/c1-3-4-5-12(15)18-8-11(21-10(2)14)9-20-22(16,17)19-7-6-13/h11H,3-9,13H2,1-2H3,(H,16,17)/t11-/m0/s1" 
6O9 InChIKey         InChI                1.03  PLBNSCVUDWCBFD-NSHDSACASA-N                                                                                              
6O9 SMILES_CANONICAL CACTVS               3.385 "CCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(C)=O"                                                                             
6O9 SMILES           CACTVS               3.385 "CCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(C)=O"                                                                               
6O9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)C"                                                                               
6O9 SMILES           "OpenEye OEToolkits" 2.0.4 "CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)C"                                                                                    
# 
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 
6O9 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-(acetyloxy)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propyl pentanoate" 
6O9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(2~{S})-2-acetyloxy-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-propyl] pentanoate"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6O9 "Create component" 2016-05-12 RCSB 
6O9 "Initial release"  2016-05-25 RCSB 
# 
