data_ZUV
# 
_chem_comp.id                                    ZUV 
_chem_comp.name                                  "ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H31 F N O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-04 
_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                        363.405 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZUV 
_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        8SBQ 
_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 
ZUV C17 C1  C 0 1 N N N N N N -22.911 -16.104 9.531  10.988  -0.850 0.082  C17 ZUV 1  
ZUV C16 C2  C 0 1 N N N N N N -22.251 -14.780 9.881  9.849   0.168  -0.009 C16 ZUV 2  
ZUV C15 C3  C 0 1 N N N N N N -18.643 -15.835 12.038 5.033   0.344  -0.036 C15 ZUV 3  
ZUV C14 C4  C 0 1 N N N N N N -18.830 -16.738 13.259 3.797   -0.554 0.039  C14 ZUV 4  
ZUV C13 C5  C 0 1 N N N N N N -18.619 -18.193 12.843 2.534   0.307  -0.038 C13 ZUV 5  
ZUV C18 C6  C 0 1 N N N N N N -23.595 -16.789 10.717 12.280  -0.148 0.025  C18 ZUV 6  
ZUV C12 C7  C 0 1 N N N N N N -17.413 -18.798 13.559 1.299   -0.592 0.036  C12 ZUV 7  
ZUV C11 C8  C 0 1 N N N N N N -16.121 -18.276 12.938 0.036   0.269  -0.041 C11 ZUV 8  
ZUV C10 C9  C 0 1 N N N N N N -14.986 -19.271 13.179 -1.200  -0.630 0.033  C10 ZUV 9  
ZUV C19 C10 C 0 1 N N N N N N -24.127 -17.331 11.626 13.311  0.412  -0.021 C19 ZUV 10 
ZUV C1  C11 C 0 1 N N N N N N -11.614 -11.895 13.718 -11.326 -1.279 0.065  C1  ZUV 11 
ZUV C2  C12 C 0 1 N N N N N N -11.507 -13.398 13.928 -10.336 -0.117 -0.033 C2  ZUV 12 
ZUV C3  C13 C 0 1 N N N N N N -19.765 -14.845 10.233 7.413   0.169  -0.015 C3  ZUV 13 
ZUV C6  C14 C 0 1 N N N N N N -11.725 -16.609 12.824 -6.196  -0.705 0.028  C6  ZUV 14 
ZUV C7  C15 C 0 1 N N N N N N -11.309 -18.082 12.827 -4.960  0.194  -0.047 C7  ZUV 15 
ZUV C8  C16 C 0 1 N N N N N N -12.559 -18.928 12.545 -3.698  -0.667 0.031  C8  ZUV 16 
ZUV C9  C17 C 0 1 N N N N N N -13.691 -18.515 13.495 -2.462  0.232  -0.044 C9  ZUV 17 
ZUV N7  N1  N 0 1 N N N N N N -20.906 -14.760 9.342  8.563   -0.530 0.049  N7  ZUV 18 
ZUV O1  O1  O 0 1 N N N N N N -19.880 -15.478 11.481 6.231   -0.473 0.038  O1  ZUV 19 
ZUV O3  O2  O 0 1 N N N N N N -10.991 -13.926 12.737 -9.001  -0.624 0.014  O3  ZUV 20 
ZUV O5  O3  O 0 1 N N N N N N -9.619  -15.427 11.346 -7.710  1.068  -1.342 O5  ZUV 21 
ZUV O6  O4  O 0 1 N N N N N N -18.730 -14.371 9.899  7.443   1.379  -0.119 O6  ZUV 22 
ZUV P4  P1  P 0 1 N N R N N N -10.305 -15.412 12.648 -7.700  0.321  -0.065 P4  ZUV 23 
ZUV F1  F1  F 0 1 N Y N N N N -9.312  -15.807 13.809 -7.718  1.399  1.211  F1  ZUV 24 
ZUV H1  H1  H 0 1 N N N N N N -23.668 -15.919 8.754  10.912  -1.396 1.023  H1  ZUV 25 
ZUV H2  H2  H 0 1 N N N N N N -22.140 -16.782 9.137  10.917  -1.550 -0.751 H2  ZUV 26 
ZUV H3  H3  H 0 1 N N N N N N -22.211 -14.667 10.974 9.920   0.868  0.824  H3  ZUV 27 
ZUV H4  H4  H 0 1 N N N N N N -22.833 -13.953 9.448  9.925   0.714  -0.949 H4  ZUV 28 
ZUV H5  H5  H 0 1 N N N N N N -18.050 -16.371 11.282 5.025   0.895  -0.977 H5  ZUV 29 
ZUV H6  H6  H 0 1 N N N N N N -18.110 -14.923 12.344 5.021   1.048  0.797  H6  ZUV 30 
ZUV H7  H7  H 0 1 N N N N N N -18.097 -16.467 14.033 3.808   -1.258 -0.793 H7  ZUV 31 
ZUV H8  H8  H 0 1 N N N N N N -19.848 -16.613 13.657 3.804   -1.105 0.980  H8  ZUV 32 
ZUV H9  H9  H 0 1 N N N N N N -19.518 -18.774 13.098 2.523   1.010  0.794  H9  ZUV 33 
ZUV H10 H10 H 0 1 N N N N N N -18.451 -18.236 11.757 2.527   0.857  -0.979 H10 ZUV 34 
ZUV H11 H11 H 0 1 N N N N N N -17.444 -18.520 14.623 1.310   -1.296 -0.796 H11 ZUV 35 
ZUV H12 H12 H 0 1 N N N N N N -17.446 -19.894 13.465 1.306   -1.142 0.977  H12 ZUV 36 
ZUV H13 H13 H 0 1 N N N N N N -15.862 -17.310 13.395 0.025   0.973  0.791  H13 ZUV 37 
ZUV H14 H14 H 0 1 N N N N N N -16.265 -18.143 11.856 0.029   0.819  -0.982 H14 ZUV 38 
ZUV H15 H15 H 0 1 N N N N N N -15.245 -19.922 14.027 -1.188  -1.333 -0.799 H15 ZUV 39 
ZUV H16 H16 H 0 1 N N N N N N -14.840 -19.884 12.277 -1.192  -1.180 0.974  H16 ZUV 40 
ZUV H17 H17 H 0 1 N N N N N N -24.603 -17.816 12.439 14.233  0.913  -0.062 H17 ZUV 41 
ZUV H18 H18 H 0 1 N N N N N N -12.016 -11.425 14.627 -11.168 -1.963 -0.769 H18 ZUV 42 
ZUV H19 H19 H 0 1 N N N N N N -10.617 -11.483 13.503 -11.172 -1.810 1.005  H19 ZUV 43 
ZUV H20 H20 H 0 1 N N N N N N -12.286 -11.690 12.872 -12.345 -0.892 0.029  H20 ZUV 44 
ZUV H21 H21 H 0 1 N N N N N N -12.499 -13.825 14.136 -10.490 0.413  -0.973 H21 ZUV 45 
ZUV H22 H22 H 0 1 N N N N N N -10.830 -13.618 14.767 -10.494 0.567  0.800  H22 ZUV 46 
ZUV H23 H23 H 0 1 N N N N N N -12.241 -16.395 13.771 -6.185  -1.408 -0.805 H23 ZUV 47 
ZUV H24 H24 H 0 1 N N N N N N -12.418 -16.448 11.985 -6.189  -1.255 0.969  H24 ZUV 48 
ZUV H25 H25 H 0 1 N N N N N N -10.890 -18.350 13.808 -4.967  0.744  -0.988 H25 ZUV 49 
ZUV H26 H26 H 0 1 N N N N N N -10.555 -18.259 12.046 -4.972  0.898  0.785  H26 ZUV 50 
ZUV H27 H27 H 0 1 N N N N N N -12.880 -18.770 11.505 -3.691  -1.217 0.972  H27 ZUV 51 
ZUV H28 H28 H 0 1 N N N N N N -12.323 -19.991 12.699 -3.686  -1.371 -0.802 H28 ZUV 52 
ZUV H29 H29 H 0 1 N N N N N N -13.390 -18.737 14.529 -2.473  0.935  0.788  H29 ZUV 53 
ZUV H30 H30 H 0 1 N N N N N N -13.872 -17.435 13.389 -2.469  0.782  -0.985 H30 ZUV 54 
ZUV H31 H31 H 0 1 N N N N N N -20.765 -14.688 8.355  8.539   -1.496 0.132  H31 ZUV 55 
# 
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 
ZUV N7  C16 SING N N 1  
ZUV N7  C3  SING N N 2  
ZUV C17 C16 SING N N 3  
ZUV C17 C18 SING N N 4  
ZUV O6  C3  DOUB N N 5  
ZUV C3  O1  SING N N 6  
ZUV C18 C19 TRIP N N 7  
ZUV O5  P4  DOUB N N 8  
ZUV O1  C15 SING N N 9  
ZUV C15 C14 SING N N 10 
ZUV C8  C7  SING N N 11 
ZUV C8  C9  SING N N 12 
ZUV P4  O3  SING N N 13 
ZUV P4  C6  SING N N 14 
ZUV O3  C2  SING N N 15 
ZUV C6  C7  SING N N 16 
ZUV C13 C14 SING N N 17 
ZUV C13 C12 SING N N 18 
ZUV C11 C10 SING N N 19 
ZUV C11 C12 SING N N 20 
ZUV C10 C9  SING N N 21 
ZUV C1  C2  SING N N 22 
ZUV P4  F1  SING N N 23 
ZUV C17 H1  SING N N 24 
ZUV C17 H2  SING N N 25 
ZUV C16 H3  SING N N 26 
ZUV C16 H4  SING N N 27 
ZUV C15 H5  SING N N 28 
ZUV C15 H6  SING N N 29 
ZUV C14 H7  SING N N 30 
ZUV C14 H8  SING N N 31 
ZUV C13 H9  SING N N 32 
ZUV C13 H10 SING N N 33 
ZUV C12 H11 SING N N 34 
ZUV C12 H12 SING N N 35 
ZUV C11 H13 SING N N 36 
ZUV C11 H14 SING N N 37 
ZUV C10 H15 SING N N 38 
ZUV C10 H16 SING N N 39 
ZUV C19 H17 SING N N 40 
ZUV C1  H18 SING N N 41 
ZUV C1  H19 SING N N 42 
ZUV C1  H20 SING N N 43 
ZUV C2  H21 SING N N 44 
ZUV C2  H22 SING N N 45 
ZUV C6  H23 SING N N 46 
ZUV C6  H24 SING N N 47 
ZUV C7  H25 SING N N 48 
ZUV C7  H26 SING N N 49 
ZUV C8  H27 SING N N 50 
ZUV C8  H28 SING N N 51 
ZUV C9  H29 SING N N 52 
ZUV C9  H30 SING N N 53 
ZUV N7  H31 SING N N 54 
# 
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 
ZUV SMILES           ACDLabs              12.01 "FP(=O)(CCCCCCCCCCOC(=O)NCCC#C)OCC"                                                                                        
ZUV InChI            InChI                1.06  "InChI=1S/C17H31FNO4P/c1-3-5-14-19-17(20)22-15-12-10-8-6-7-9-11-13-16-24(18,21)23-4-2/h1H,4-16H2,2H3,(H,19,20)/t24-/m1/s1" 
ZUV InChIKey         InChI                1.06  XPLTVISHLDPSGW-XMMPIXPASA-N                                                                                                
ZUV SMILES_CANONICAL CACTVS               3.385 "CCO[P@](F)(=O)CCCCCCCCCCOC(=O)NCCC#C"                                                                                     
ZUV SMILES           CACTVS               3.385 "CCO[P](F)(=O)CCCCCCCCCCOC(=O)NCCC#C"                                                                                      
ZUV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCO[P@](=O)(CCCCCCCCCCOC(=O)NCCC#C)F"                                                                                     
ZUV SMILES           "OpenEye OEToolkits" 2.0.7 "CCOP(=O)(CCCCCCCCCCOC(=O)NCCC#C)F"                                                                                        
# 
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 
ZUV "SYSTEMATIC NAME" ACDLabs              12.01 "ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate" 
ZUV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "10-[ethoxy(fluoranyl)phosphoryl]decyl ~{N}-but-3-ynylcarbamate"         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZUV "Create component" 2023-04-04 RCSB 
ZUV "Initial release"  2024-04-17 RCSB 
ZUV "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            ZUV 
_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               P4 
_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      ? 
# 
