data_ZM2
# 
_chem_comp.id                                    ZM2 
_chem_comp.name                                  "(1R,2S,3R,4R,5S,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H18 O24 P6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-21 
_chem_comp.pdbx_modified_date                    2022-06-10 
_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                        660.035 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZM2 
_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        7TN4 
_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 
ZM2 O34 O1  O 0 1 N N N 19.697 5.245 18.851 -1.665 -2.666 1.758  O34 ZM2 1  
ZM2 PA4 P1  P 0 1 N N N 18.098 5.394 19.120 -0.663 -3.377 0.933  PA4 ZM2 2  
ZM2 O24 O2  O 0 1 N N N 17.713 6.859 19.195 0.490  -3.974 1.885  O24 ZM2 3  
ZM2 O44 O3  O 0 1 N N N 17.646 4.418 20.320 -1.378 -4.579 0.137  O44 ZM2 4  
ZM2 O14 O4  O 0 1 N N N 17.476 4.680 17.747 -0.009 -2.349 -0.120 O14 ZM2 5  
ZM2 C4  C1  C 0 1 N N S 17.397 5.353 16.488 0.609  -1.122 0.270  C4  ZM2 6  
ZM2 C5  C2  C 0 1 N N R 18.170 4.558 15.469 2.073  -1.124 -0.173 C5  ZM2 7  
ZM2 O15 O5  O 0 1 N N N 19.623 4.599 15.779 2.755  -2.218 0.443  O15 ZM2 8  
ZM2 PA5 P2  P 0 1 N N N 20.427 3.217 16.144 3.469  -3.392 -0.397 PA5 ZM2 9  
ZM2 O35 O6  O 0 1 N N N 19.337 2.060 15.841 4.698  -2.778 -1.237 O35 ZM2 10 
ZM2 O45 O7  O 0 1 N N N 20.767 3.436 17.573 4.020  -4.517 0.614  O45 ZM2 11 
ZM2 O25 O8  O 0 1 N N N 21.698 3.334 15.107 2.490  -3.999 -1.326 O25 ZM2 12 
ZM2 C6  C3  C 0 1 N N N 17.984 5.231 14.102 2.735  0.190  0.246  C6  ZM2 13 
ZM2 O16 O9  O 0 1 N N N 18.676 4.470 13.182 4.103  0.188  -0.168 O16 ZM2 14 
ZM2 C1  C4  C 0 1 N N S 16.513 5.319 13.648 2.004  1.361  -0.414 C1  ZM2 15 
ZM2 O11 O10 O 0 1 N N N 16.566 6.103 12.492 2.623  2.589  -0.023 O11 ZM2 16 
ZM2 PA1 P3  P 0 1 N N N 15.404 6.146 11.285 3.276  3.616  -1.077 PA1 ZM2 17 
ZM2 O31 O11 O 0 1 N N N 16.317 5.903 10.024 4.278  2.906  -1.902 O31 ZM2 18 
ZM2 O41 O12 O 0 1 N N N 14.371 5.172 11.603 2.124  4.214  -2.029 O41 ZM2 19 
ZM2 O21 O13 O 0 1 N N N 14.856 7.673 11.324 3.991  4.819  -0.281 O21 ZM2 20 
ZM2 C2  C5  C 0 1 N N S 15.649 5.996 14.725 0.540  1.364  0.029  C2  ZM2 21 
ZM2 O12 O14 O 0 1 N N N 16.029 7.398 14.850 0.473  1.500  1.450  O12 ZM2 22 
ZM2 PA2 P4  P 0 1 N N N 15.043 8.690 14.715 -0.275 2.726  2.179  PA2 ZM2 23 
ZM2 O32 O15 O 0 1 N N N 16.229 9.622 14.534 -0.266 2.489  3.772  O32 ZM2 24 
ZM2 O42 O16 O 0 1 N N N 14.295 8.836 15.944 0.489  4.101  1.837  O42 ZM2 25 
ZM2 O22 O17 O 0 1 N N N 14.156 8.524 13.453 -1.673 2.806  1.700  O22 ZM2 26 
ZM2 C3  C6  C 0 1 N N N 15.901 5.354 16.108 -0.122 0.050  -0.389 C3  ZM2 27 
ZM2 O13 O18 O 0 1 N N N 15.364 6.086 17.118 -1.490 0.052  0.024  O13 ZM2 28 
ZM2 PA3 P5  P 0 1 N N N 13.908 5.781 17.718 -2.718 -0.082 -1.007 PA3 ZM2 29 
ZM2 O33 O19 O 0 1 N N N 13.761 4.269 17.971 -2.676 -1.531 -1.707 O33 ZM2 30 
ZM2 O43 O20 O 0 1 N N N 12.806 6.456 16.905 -2.609 0.969  -2.043 O43 ZM2 31 
ZM2 O23 O21 O 0 1 N N N 14.095 6.508 19.149 -4.108 0.090  -0.212 O23 ZM2 32 
ZM2 PB3 P6  P 0 1 N N N 14.177 8.247 19.436 -5.628 0.364  -0.665 PB3 ZM2 33 
ZM2 O63 O22 O 0 1 N N N 13.694 8.308 21.033 -6.619 0.044  0.563  O63 ZM2 34 
ZM2 O73 O23 O 0 1 N N N 15.647 8.692 18.952 -5.790 1.906  -1.098 O73 ZM2 35 
ZM2 O53 O24 O 0 1 N N N 12.976 8.874 18.319 -5.967 -0.509 -1.811 O53 ZM2 36 
ZM2 H1  H1  H 0 1 N N N 18.486 7.397 19.069 1.182  -4.454 1.411  H1  ZM2 37 
ZM2 H2  H2  H 0 1 N N N 18.402 3.941 20.642 -1.794 -5.238 0.710  H2  ZM2 38 
ZM2 H3  H3  H 0 1 N N N 17.776 6.384 16.548 0.557  -1.018 1.354  H3  ZM2 39 
ZM2 H4  H4  H 0 1 N N N 17.807 3.520 15.433 2.125  -1.228 -1.257 H4  ZM2 40 
ZM2 H5  H5  H 0 1 N N N 19.593 1.579 15.063 5.379  -2.363 -0.692 H5  ZM2 41 
ZM2 H6  H6  H 0 1 N N N 20.266 4.170 17.909 4.463  -5.256 0.176  H6  ZM2 42 
ZM2 H7  H7  H 0 1 N N N 18.395 6.250 14.154 2.683  0.294  1.329  H7  ZM2 43 
ZM2 H8  H8  H 0 1 N N N 19.586 4.404 13.445 4.585  0.993  0.065  H8  ZM2 44 
ZM2 H9  H9  H 0 1 N N N 16.127 4.310 13.441 2.056  1.258  -1.498 H9  ZM2 45 
ZM2 H10 H10 H 0 1 N N N 14.388 4.471 10.962 1.431  4.694  -1.555 H10 ZM2 46 
ZM2 H11 H11 H 0 1 N N N 14.610 7.899 12.213 4.408  5.477  -0.854 H11 ZM2 47 
ZM2 H12 H12 H 0 1 N N N 14.585 5.901 14.462 0.020  2.198  -0.441 H12 ZM2 48 
ZM2 H13 H13 H 0 1 N N N 16.233 9.962 13.647 -0.701 3.190  4.276  H13 ZM2 49 
ZM2 H14 H14 H 0 1 N N N 13.365 8.803 15.755 1.413  4.119  2.122  H14 ZM2 50 
ZM2 H15 H15 H 0 1 N N N 15.526 4.320 16.102 -0.070 -0.054 -1.473 H15 ZM2 51 
ZM2 H16 H16 H 0 1 N N N 12.962 3.955 17.563 -2.743 -2.270 -1.086 H16 ZM2 52 
ZM2 H17 H17 H 0 1 N N N 12.822 8.682 21.087 -7.554 0.188  0.362  H17 ZM2 53 
ZM2 H18 H18 H 0 1 N N N 15.577 9.207 18.157 -5.584 2.536  -0.394 H18 ZM2 54 
# 
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 
ZM2 O31 PA1 DOUB N N 1  
ZM2 PA1 O21 SING N N 2  
ZM2 PA1 O41 SING N N 3  
ZM2 PA1 O11 SING N N 4  
ZM2 O11 C1  SING N N 5  
ZM2 O16 C6  SING N N 6  
ZM2 O22 PA2 DOUB N N 7  
ZM2 C1  C6  SING N N 8  
ZM2 C1  C2  SING N N 9  
ZM2 C6  C5  SING N N 10 
ZM2 O32 PA2 SING N N 11 
ZM2 PA2 O12 SING N N 12 
ZM2 PA2 O42 SING N N 13 
ZM2 C2  O12 SING N N 14 
ZM2 C2  C3  SING N N 15 
ZM2 O25 PA5 DOUB N N 16 
ZM2 C5  O15 SING N N 17 
ZM2 C5  C4  SING N N 18 
ZM2 O15 PA5 SING N N 19 
ZM2 O35 PA5 SING N N 20 
ZM2 C3  C4  SING N N 21 
ZM2 C3  O13 SING N N 22 
ZM2 PA5 O45 SING N N 23 
ZM2 C4  O14 SING N N 24 
ZM2 O43 PA3 DOUB N N 25 
ZM2 O13 PA3 SING N N 26 
ZM2 PA3 O33 SING N N 27 
ZM2 PA3 O23 SING N N 28 
ZM2 O14 PA4 SING N N 29 
ZM2 O53 PB3 DOUB N N 30 
ZM2 O34 PA4 DOUB N N 31 
ZM2 O73 PB3 SING N N 32 
ZM2 PA4 O24 SING N N 33 
ZM2 PA4 O44 SING N N 34 
ZM2 O23 PB3 SING N N 35 
ZM2 PB3 O63 SING N N 36 
ZM2 O24 H1  SING N N 37 
ZM2 O44 H2  SING N N 38 
ZM2 C4  H3  SING N N 39 
ZM2 C5  H4  SING N N 40 
ZM2 O35 H5  SING N N 41 
ZM2 O45 H6  SING N N 42 
ZM2 C6  H7  SING N N 43 
ZM2 O16 H8  SING N N 44 
ZM2 C1  H9  SING N N 45 
ZM2 O41 H10 SING N N 46 
ZM2 O21 H11 SING N N 47 
ZM2 C2  H12 SING N N 48 
ZM2 O32 H13 SING N N 49 
ZM2 O42 H14 SING N N 50 
ZM2 C3  H15 SING N N 51 
ZM2 O33 H16 SING N N 52 
ZM2 O63 H17 SING N N 53 
ZM2 O73 H18 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 
ZM2 SMILES           ACDLabs              12.01 "O=P(O)(O)OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)OP(=O)(O)O"                                                                                                                                                      
ZM2 InChI            InChI                1.03  "InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(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" 
ZM2 InChIKey         InChI                1.03  FFZGWHDHUIRNPY-PTQMNWPWSA-N                                                                                                                                                                                                         
ZM2 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[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O"                                                                                                              
ZM2 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[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O"                                                                                                                        
ZM2 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)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O"                                                                                                                                  
ZM2 SMILES           "OpenEye OEToolkits" 2.0.7 "C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=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 
ZM2 "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S,3R,4R,5S,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate"           
ZM2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{S},3~{R},5~{S},6~{S})-4-oxidanyl-2,3,5,6-tetraphosphonooxy-cyclohexyl] phosphono hydrogen 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 
ZM2 "Create component" 2022-01-21 RCSB 
ZM2 "Initial release"  2022-06-15 RCSB 
# 
