data_ZNU
# 
_chem_comp.id                                    ZNU 
_chem_comp.name                                  "(1S,2R,3S,4S,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H17 O21 P5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "myo-(1OH)IP5" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-29 
_chem_comp.pdbx_modified_date                    2023-11-10 
_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                        580.055 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZNU 
_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        8T8Z 
_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.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 
ZNU C1  C1  C 0 1 N N S N N N -18.139 -26.784 0.401  1.441  -0.956 0.435  C1  ZNU 1  
ZNU C2  C2  C 0 1 N N R N N N -16.934 -27.327 -0.420 1.044  0.520  0.500  C2  ZNU 2  
ZNU C3  C3  C 0 1 N N N N N N -16.749 -26.556 -1.703 -0.387 0.686  -0.018 C3  ZNU 3  
ZNU C4  C4  C 0 1 N N S N N N -16.625 -25.053 -1.397 -1.342 -0.138 0.848  C4  ZNU 4  
ZNU C5  C5  C 0 1 N N S N N N -17.954 -24.553 -0.804 -0.944 -1.614 0.783  C5  ZNU 5  
ZNU C6  C6  C 0 1 N N N N N N -18.071 -25.211 0.594  0.486  -1.780 1.301  C6  ZNU 6  
ZNU O11 O1  O 0 1 N N N N N N -18.207 -27.471 1.681  2.777  -1.112 0.918  O11 ZNU 7  
ZNU P1  P1  P 0 1 N N N N N N -19.560 -28.297 1.992  3.970  -1.713 0.020  P1  ZNU 8  
ZNU O21 O2  O 0 1 N N N N N N -19.201 -29.317 3.267  3.654  -3.253 -0.330 O21 ZNU 9  
ZNU O31 O3  O 0 1 N N N N N N -19.915 -29.216 0.699  4.083  -0.936 -1.234 O31 ZNU 10 
ZNU O41 O4  O 0 1 N N N N N N -20.507 -27.213 2.419  5.355  -1.621 0.836  O41 ZNU 11 
ZNU O12 O5  O 0 1 N N N N N N -17.162 -28.697 -0.790 1.935  1.290  -0.309 O12 ZNU 12 
ZNU P2  P2  P 0 1 N N N N N N -16.075 -29.880 -0.603 2.853  2.474  0.280  P2  ZNU 13 
ZNU O22 O6  O 0 1 N N N N N N -14.595 -29.274 -0.470 3.628  3.204  -0.927 O22 ZNU 14 
ZNU O32 O7  O 0 1 N N N N N N -16.249 -30.715 -1.782 2.000  3.456  0.985  O32 ZNU 15 
ZNU O42 O8  O 0 1 N N N N N N -16.704 -30.467 0.777  3.926  1.858  1.312  O42 ZNU 16 
ZNU O13 O9  O 0 1 N N N N N N -15.563 -27.060 -2.351 -0.758 2.065  0.043  O13 ZNU 17 
ZNU P3  P3  P 0 1 N N N N N N -15.539 -27.648 -3.879 -1.182 2.917  -1.255 P3  ZNU 18 
ZNU O23 O10 O 0 1 N N N N N N -17.086 -27.783 -4.343 -1.407 4.456  -0.838 O23 ZNU 19 
ZNU O33 O11 O 0 1 N N N N N N -14.896 -26.590 -4.685 -0.111 2.833  -2.272 O33 ZNU 20 
ZNU O43 O12 O 0 1 N N N N N N -14.839 -29.120 -3.894 -2.548 2.321  -1.865 O43 ZNU 21 
ZNU O14 O13 O 0 1 N N N N N N -16.333 -24.361 -2.600 -2.677 0.018  0.365  O14 ZNU 22 
ZNU P4  P4  P 0 1 N N N N N N -15.460 -22.998 -2.827 -3.870 0.620  1.263  P4  ZNU 23 
ZNU O24 O14 O 0 1 N N N N N N -14.393 -23.054 -1.582 -5.255 0.527  0.447  O24 ZNU 24 
ZNU O34 O15 O 0 1 N N N N N N -14.774 -23.298 -4.263 -3.984 -0.158 2.517  O34 ZNU 25 
ZNU O44 O16 O 0 1 N N N N N N -16.369 -21.796 -2.726 -3.555 2.159  1.613  O44 ZNU 26 
ZNU O15 O17 O 0 1 N N N N N N -19.068 -24.918 -1.685 -1.017 -2.067 -0.570 O15 ZNU 27 
ZNU P5  P5  P 0 1 N N N N N N -20.125 -23.829 -2.239 -1.979 -3.268 -1.042 P5  ZNU 28 
ZNU O25 O18 O 0 1 N N N N N N -19.553 -22.921 -3.446 -3.373 -2.970 -0.642 O25 ZNU 29 
ZNU O35 O19 O 0 1 N N N N N N -20.255 -23.107 -0.992 -1.902 -3.421 -2.643 O35 ZNU 30 
ZNU O45 O20 O 0 1 N N N N N N -21.400 -24.740 -2.644 -1.504 -4.641 -0.348 O45 ZNU 31 
ZNU O16 O21 O 0 1 N N N N N N -19.170 -24.678 1.399  0.857  -3.159 1.240  O16 ZNU 32 
ZNU H1  H1  H 0 1 N N N N N N -19.054 -27.003 -0.169 1.386  -1.302 -0.598 H1  ZNU 33 
ZNU H2  H2  H 0 1 N N N N N N -16.023 -27.242 0.191  1.099  0.866  1.532  H2  ZNU 34 
ZNU H3  H3  H 0 1 N N N N N N -17.626 -26.714 -2.348 -0.442 0.340  -1.050 H3  ZNU 35 
ZNU H4  H4  H 0 1 N N N N N N -15.824 -24.903 -0.658 -1.286 0.208  1.880  H4  ZNU 36 
ZNU H5  H5  H 0 1 N N N N N N -17.908 -23.461 -0.684 -1.624 -2.201 1.400  H5  ZNU 37 
ZNU H6  H6  H 0 1 N N N N N N -17.131 -25.002 1.125  0.542  -1.434 2.333  H6  ZNU 38 
ZNU H7  H7  H 0 1 N N N N N N -19.276 -30.220 2.982  3.566  -3.823 0.447  H7  ZNU 39 
ZNU H8  H8  H 0 1 N N N N N N -21.256 -27.197 1.834  6.119  -1.967 0.354  H8  ZNU 40 
ZNU H9  H9  H 0 1 N N N N N N -14.065 -29.568 -1.201 4.201  3.930  -0.645 H9  ZNU 41 
ZNU H10 H10 H 0 1 N N N N N N -17.112 -31.308 0.607  4.521  1.205  0.918  H10 ZNU 42 
ZNU H11 H11 H 0 1 N N N N N N -17.265 -27.158 -5.036 -1.666 5.029  -1.572 H11 ZNU 43 
ZNU H12 H12 H 0 1 N N N N N N -14.069 -29.099 -4.450 -3.296 2.344  -1.251 H12 ZNU 44 
ZNU H13 H13 H 0 1 N N N N N N -13.527 -23.258 -1.915 -6.019 0.873  0.929  H13 ZNU 45 
ZNU H14 H14 H 0 1 N N N N N N -16.413 -21.360 -3.569 -3.467 2.729  0.836  H14 ZNU 46 
ZNU H15 H15 H 0 1 N N N N N N -19.973 -22.208 -1.115 -2.458 -4.128 -2.998 H15 ZNU 47 
ZNU H16 H16 H 0 1 N N N N N N -21.618 -24.592 -3.557 -0.598 -4.899 -0.566 H16 ZNU 48 
ZNU H17 H17 H 0 1 N N N N N N -19.190 -25.119 2.240  0.294  -3.741 1.767  H17 ZNU 49 
# 
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 
ZNU O33 P3  DOUB N N 1  
ZNU O23 P3  SING N N 2  
ZNU O34 P4  DOUB N N 3  
ZNU O43 P3  SING N N 4  
ZNU P3  O13 SING N N 5  
ZNU O25 P5  DOUB N N 6  
ZNU P4  O44 SING N N 7  
ZNU P4  O14 SING N N 8  
ZNU P4  O24 SING N N 9  
ZNU O45 P5  SING N N 10 
ZNU O14 C4  SING N N 11 
ZNU O13 C3  SING N N 12 
ZNU P5  O15 SING N N 13 
ZNU P5  O35 SING N N 14 
ZNU O32 P2  DOUB N N 15 
ZNU C3  C4  SING N N 16 
ZNU C3  C2  SING N N 17 
ZNU O15 C5  SING N N 18 
ZNU C4  C5  SING N N 19 
ZNU C5  C6  SING N N 20 
ZNU O12 P2  SING N N 21 
ZNU O12 C2  SING N N 22 
ZNU P2  O22 SING N N 23 
ZNU P2  O42 SING N N 24 
ZNU C2  C1  SING N N 25 
ZNU C1  C6  SING N N 26 
ZNU C1  O11 SING N N 27 
ZNU C6  O16 SING N N 28 
ZNU O31 P1  DOUB N N 29 
ZNU O11 P1  SING N N 30 
ZNU P1  O41 SING N N 31 
ZNU P1  O21 SING N N 32 
ZNU C1  H1  SING N N 33 
ZNU C2  H2  SING N N 34 
ZNU C3  H3  SING N N 35 
ZNU C4  H4  SING N N 36 
ZNU C5  H5  SING N N 37 
ZNU C6  H6  SING N N 38 
ZNU O21 H7  SING N N 39 
ZNU O41 H8  SING N N 40 
ZNU O22 H9  SING N N 41 
ZNU O42 H10 SING N N 42 
ZNU O23 H11 SING N N 43 
ZNU O43 H12 SING N N 44 
ZNU O24 H13 SING N N 45 
ZNU O44 H14 SING N N 46 
ZNU O35 H15 SING N N 47 
ZNU O45 H16 SING N N 48 
ZNU O16 H17 SING N N 49 
# 
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 
ZNU SMILES           ACDLabs              12.01 "OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O"                                                                                                                                          
ZNU InChI            InChI                1.06  "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5-,6-/m0/s1" 
ZNU InChIKey         InChI                1.06  CTPQAXVNYGZUAJ-CNWJWELYSA-N                                                                                                                                                                                    
ZNU SMILES_CANONICAL CACTVS               3.385 "O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O"                                                                                                      
ZNU SMILES           CACTVS               3.385 "O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O"                                                                                                              
ZNU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[C@H]1([C@H](C([C@H]([C@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O"                                                                                                                        
ZNU SMILES           "OpenEye OEToolkits" 2.0.7 "C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O"                                                                                                                                        
# 
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 
ZNU "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,2R,3S,4S,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]"      
ZNU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(1~{R},2~{S},4~{S},5~{S})-3-oxidanyl-2,4,5,6-tetraphosphonooxy-cyclohexyl] 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 
ZNU "Create component" 2023-06-29 RCSB 
ZNU "Initial release"  2023-11-15 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      ZNU 
_pdbx_chem_comp_synonyms.name         "myo-(1OH)IP5" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
