data_WO2
# 
_chem_comp.id                                    WO2 
_chem_comp.name                                  "OCTADECATUNGSTENYL DIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "O62 P2 W18" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-01-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        4363.030 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WO2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
WO2 W1  W1  W 0 1 N N N 53.321 90.554 164.037 ? ? ? W1  WO2 1  
WO2 W2  W2  W 0 1 N N N 54.711 94.026 164.448 ? ? ? W2  WO2 2  
WO2 W3  W3  W 0 1 N N N 55.266 89.026 170.601 ? ? ? W3  WO2 3  
WO2 W4  W4  W 0 1 N N N 56.732 92.468 170.956 ? ? ? W4  WO2 4  
WO2 W5  W5  W 0 1 N N N 51.023 91.274 166.826 ? ? ? W5  WO2 5  
WO2 W6  W6  W 0 1 N N N 52.458 94.711 167.274 ? ? ? W6  WO2 6  
WO2 W7  W7  W 0 1 N N N 57.350 88.385 168.061 ? ? ? W7  WO2 7  
WO2 W8  W8  W 0 1 N N N 58.812 91.823 168.389 ? ? ? W8  WO2 8  
WO2 W9  W9  W 0 1 N N N 56.394 89.306 164.627 ? ? ? W9  WO2 9  
WO2 W10 W10 W 0 1 N N N 57.791 92.751 164.997 ? ? ? W10 WO2 10 
WO2 W11 W11 W 0 1 N N N 51.929 90.435 169.947 ? ? ? W11 WO2 11 
WO2 W12 W12 W 0 1 N N N 53.385 93.864 170.386 ? ? ? W12 WO2 12 
WO2 W13 W13 W 0 1 N N N 56.374 96.029 169.982 ? ? ? W13 WO2 13 
WO2 W14 W14 W 0 1 N N N 55.514 96.769 166.805 ? ? ? W14 WO2 14 
WO2 W15 W15 W 0 1 N N N 58.541 95.417 167.448 ? ? ? W15 WO2 15 
WO2 W16 W16 W 0 1 N N N 52.664 86.962 168.914 ? ? ? W16 WO2 16 
WO2 W17 W17 W 0 1 N N N 51.648 87.759 165.800 ? ? ? W17 WO2 17 
WO2 W18 W18 W 0 1 N N N 54.729 86.430 166.282 ? ? ? W18 WO2 18 
WO2 O1  O1  O 0 1 N N N 58.149 90.090 168.465 ? ? ? O1  WO2 19 
WO2 O2  O2  O 0 1 N N N 56.250 90.665 170.834 ? ? ? O2  WO2 20 
WO2 O3  O3  O 0 1 N N N 52.407 92.266 170.056 ? ? ? O3  WO2 21 
WO2 O4  O4  O 0 1 N N N 51.546 92.987 167.310 ? ? ? O4  WO2 22 
WO2 O5  O5  O 0 1 N N N 54.250 92.293 163.969 ? ? ? O5  WO2 23 
WO2 O6  O6  O 0 1 N N N 56.952 91.062 164.529 ? ? ? O6  WO2 24 
WO2 O7  O7  O 0 1 N N N 52.092 91.371 165.250 ? ? ? O7  WO2 25 
WO2 O8  O8  O 0 1 N N N 53.636 90.176 170.605 ? ? ? O8  WO2 26 
WO2 O9  O9  O 0 1 N N N 57.199 89.043 166.234 ? ? ? O9  WO2 27 
WO2 O10 O10 O 0 1 N N N 51.964 88.719 169.461 ? ? ? O10 WO2 28 
WO2 O11 O11 O 0 1 N N N 54.128 87.503 169.873 ? ? ? O11 WO2 29 
WO2 O12 O12 O 0 1 N N N 55.382 87.574 164.998 ? ? ? O12 WO2 30 
WO2 O13 O13 O 0 1 N N N 56.134 87.007 167.367 ? ? ? O13 WO2 31 
WO2 O14 O14 O 0 1 N N N 54.912 89.766 163.397 ? ? ? O14 WO2 32 
WO2 O15 O15 O 0 1 N N N 56.812 88.200 169.815 ? ? ? O15 WO2 33 
WO2 O16 O16 O 0 1 N N N 50.583 90.833 168.774 ? ? ? O16 WO2 34 
WO2 O17 O17 O 0 1 N N N 51.429 86.814 167.653 ? ? ? O17 WO2 35 
WO2 O18 O18 O 0 1 N N N 53.135 86.443 165.468 ? ? ? O18 WO2 36 
WO2 O19 O19 O 0 1 N N N 53.705 85.811 167.825 ? ? ? O19 WO2 37 
WO2 O20 O20 O 0 1 N N N 57.519 88.613 163.477 ? ? ? O20 WO2 38 
WO2 O21 O21 O 0 1 N N N 52.593 90.759 162.493 ? ? ? O21 WO2 39 
WO2 O22 O22 O 0 1 N N N 49.438 91.547 166.188 ? ? ? O22 WO2 40 
WO2 O23 O23 O 0 1 N N N 50.918 90.343 171.360 ? ? ? O23 WO2 41 
WO2 O24 O24 O 0 1 N N N 55.397 88.421 172.138 ? ? ? O24 WO2 42 
WO2 O25 O25 O 0 1 N N N 58.731 87.264 168.282 ? ? ? O25 WO2 43 
WO2 O26 O26 O 0 1 N N N 55.234 84.852 165.616 ? ? ? O26 WO2 44 
WO2 O27 O27 O 0 1 N N N 50.432 87.250 164.918 ? ? ? O27 WO2 45 
WO2 O28 O28 O 0 1 N N N 53.208 94.108 165.616 ? ? ? O28 WO2 46 
WO2 O29 O29 O 0 1 N N N 54.792 92.733 171.028 ? ? ? O29 WO2 47 
WO2 O30 O30 O 0 1 N N N 58.461 91.917 166.577 ? ? ? O30 WO2 48 
WO2 O31 O31 O 0 1 N N N 55.373 95.654 165.330 ? ? ? O31 WO2 49 
WO2 O32 O32 O 0 1 N N N 53.783 96.129 167.298 ? ? ? O32 WO2 50 
WO2 O33 O33 O 0 1 N N N 54.628 95.363 170.284 ? ? ? O33 WO2 51 
WO2 O34 O34 O 0 1 N N N 56.958 94.342 170.696 ? ? ? O34 WO2 52 
WO2 O35 O35 O 0 1 N N N 58.252 94.411 165.857 ? ? ? O35 WO2 53 
WO2 O36 O36 O 0 1 N N N 58.962 93.780 168.271 ? ? ? O36 WO2 54 
WO2 O37 O37 O 0 1 N N N 56.513 93.712 163.831 ? ? ? O37 WO2 55 
WO2 O38 O38 O 0 1 N N N 58.455 92.089 170.250 ? ? ? O38 WO2 56 
WO2 O39 O39 O 0 1 N N N 52.246 94.845 169.186 ? ? ? O39 WO2 57 
WO2 O40 O40 O 0 1 N N N 55.656 97.228 168.637 ? ? ? O40 WO2 58 
WO2 O41 O41 O 0 1 N N N 57.371 96.766 166.669 ? ? ? O41 WO2 59 
WO2 O42 O42 O 0 1 N N N 58.107 96.150 169.140 ? ? ? O42 WO2 60 
WO2 O43 O43 O 0 1 N N N 59.128 92.761 163.923 ? ? ? O43 WO2 61 
WO2 O44 O44 O 0 1 N N N 54.187 94.803 163.099 ? ? ? O44 WO2 62 
WO2 O45 O45 O 0 1 N N N 51.136 95.662 166.646 ? ? ? O45 WO2 63 
WO2 O46 O46 O 0 1 N N N 52.657 94.341 171.886 ? ? ? O46 WO2 64 
WO2 O47 O47 O 0 1 N N N 57.040 92.431 172.641 ? ? ? O47 WO2 65 
WO2 O48 O48 O 0 1 N N N 60.754 91.632 168.534 ? ? ? O48 WO2 66 
WO2 O49 O49 O 0 1 N N N 60.066 96.056 167.218 ? ? ? O49 WO2 67 
WO2 O50 O50 O 0 1 N N N 55.108 98.285 166.120 ? ? ? O50 WO2 68 
WO2 O51 O51 O 0 1 N N N 56.593 97.036 171.211 ? ? ? O51 WO2 69 
WO2 O52 O52 O 0 1 N N N 52.566 88.823 164.518 ? ? ? O52 WO2 70 
WO2 O53 O53 O 0 1 N N N 51.079 89.427 166.509 ? ? ? O53 WO2 71 
WO2 O54 O54 O 0 1 N N N 51.902 85.834 170.067 ? ? ? O54 WO2 72 
WO2 P1  P1  P 0 1 N N N 54.150 89.723 167.344 ? ? ? P1  WO2 73 
WO2 OP1 OP1 O 0 1 N N N 52.999 90.668 167.870 ? ? ? OP1 WO2 74 
WO2 OP2 OP2 O 0 1 N N N 55.282 89.626 168.385 ? ? ? OP2 WO2 75 
WO2 OP3 OP3 O 0 1 N N N 54.659 90.218 165.937 ? ? ? OP3 WO2 76 
WO2 OP4 OP4 O 0 1 N N N 53.572 88.355 167.172 ? ? ? OP4 WO2 77 
WO2 P2  P2  P 0 1 N N N 55.677 93.386 167.756 ? ? ? P2  WO2 78 
WO2 OP5 OP5 O 0 1 N N N 54.190 93.447 168.179 ? ? ? OP5 WO2 79 
WO2 OP6 OP6 O 0 1 N N N 56.441 92.369 168.683 ? ? ? OP6 WO2 80 
WO2 OP7 OP7 O 0 1 N N N 55.746 92.989 166.291 ? ? ? OP7 WO2 81 
WO2 OP8 OP8 O 0 1 N N N 56.269 94.856 167.916 ? ? ? OP8 WO2 82 
# 
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 
WO2 W1  O5  SING N N 1   
WO2 W1  O7  SING N N 2   
WO2 W1  O14 SING N N 3   
WO2 W1  O21 SING N N 4   
WO2 W1  O52 SING N N 5   
WO2 W1  OP3 SING N N 6   
WO2 W2  O5  SING N N 7   
WO2 W2  O28 SING N N 8   
WO2 W2  O31 SING N N 9   
WO2 W2  O37 SING N N 10  
WO2 W2  O44 SING N N 11  
WO2 W2  OP7 SING N N 12  
WO2 W3  O2  SING N N 13  
WO2 W3  O8  SING N N 14  
WO2 W3  O11 SING N N 15  
WO2 W3  O15 SING N N 16  
WO2 W3  O24 SING N N 17  
WO2 W3  OP2 SING N N 18  
WO2 W4  O2  SING N N 19  
WO2 W4  O29 SING N N 20  
WO2 W4  O34 SING N N 21  
WO2 W4  O38 SING N N 22  
WO2 W4  O47 SING N N 23  
WO2 W4  OP6 SING N N 24  
WO2 W5  O4  SING N N 25  
WO2 W5  O7  SING N N 26  
WO2 W5  O16 SING N N 27  
WO2 W5  O22 SING N N 28  
WO2 W5  O53 SING N N 29  
WO2 W5  OP1 SING N N 30  
WO2 W6  O4  SING N N 31  
WO2 W6  O28 SING N N 32  
WO2 W6  O32 SING N N 33  
WO2 W6  O39 SING N N 34  
WO2 W6  O45 SING N N 35  
WO2 W6  OP5 SING N N 36  
WO2 W7  O1  SING N N 37  
WO2 W7  O9  SING N N 38  
WO2 W7  O13 SING N N 39  
WO2 W7  O15 SING N N 40  
WO2 W7  O25 SING N N 41  
WO2 W7  OP2 SING N N 42  
WO2 W8  O1  SING N N 43  
WO2 W8  O30 SING N N 44  
WO2 W8  O36 SING N N 45  
WO2 W8  O38 SING N N 46  
WO2 W8  O48 SING N N 47  
WO2 W8  OP6 SING N N 48  
WO2 W9  O6  SING N N 49  
WO2 W9  O9  SING N N 50  
WO2 W9  O12 SING N N 51  
WO2 W9  O14 SING N N 52  
WO2 W9  O20 SING N N 53  
WO2 W9  OP3 SING N N 54  
WO2 W10 O6  SING N N 55  
WO2 W10 O30 SING N N 56  
WO2 W10 O35 SING N N 57  
WO2 W10 O37 SING N N 58  
WO2 W10 O43 SING N N 59  
WO2 W10 OP7 SING N N 60  
WO2 W11 O3  SING N N 61  
WO2 W11 O8  SING N N 62  
WO2 W11 O10 SING N N 63  
WO2 W11 O16 SING N N 64  
WO2 W11 O23 SING N N 65  
WO2 W11 OP1 SING N N 66  
WO2 W12 O3  SING N N 67  
WO2 W12 O29 SING N N 68  
WO2 W12 O33 SING N N 69  
WO2 W12 O39 SING N N 70  
WO2 W12 O46 SING N N 71  
WO2 W12 OP5 SING N N 72  
WO2 W13 O33 SING N N 73  
WO2 W13 O34 SING N N 74  
WO2 W13 O40 SING N N 75  
WO2 W13 O42 SING N N 76  
WO2 W13 O51 SING N N 77  
WO2 W13 OP8 SING N N 78  
WO2 W14 O31 SING N N 79  
WO2 W14 O32 SING N N 80  
WO2 W14 O40 SING N N 81  
WO2 W14 O41 SING N N 82  
WO2 W14 O50 SING N N 83  
WO2 W14 OP8 SING N N 84  
WO2 W15 O35 SING N N 85  
WO2 W15 O36 SING N N 86  
WO2 W15 O41 SING N N 87  
WO2 W15 O42 SING N N 88  
WO2 W15 O49 SING N N 89  
WO2 W15 OP8 SING N N 90  
WO2 W16 O10 SING N N 91  
WO2 W16 O11 SING N N 92  
WO2 W16 O17 SING N N 93  
WO2 W16 O19 SING N N 94  
WO2 W16 O54 SING N N 95  
WO2 W16 OP4 SING N N 96  
WO2 W17 O17 SING N N 97  
WO2 W17 O18 SING N N 98  
WO2 W17 O27 SING N N 99  
WO2 W17 O52 SING N N 100 
WO2 W17 O53 SING N N 101 
WO2 W17 OP4 SING N N 102 
WO2 W18 O12 SING N N 103 
WO2 W18 O13 SING N N 104 
WO2 W18 O18 SING N N 105 
WO2 W18 O19 SING N N 106 
WO2 W18 O26 SING N N 107 
WO2 W18 OP4 SING N N 108 
WO2 P1  OP1 SING N N 109 
WO2 P1  OP2 SING N N 110 
WO2 P1  OP3 SING N N 111 
WO2 P1  OP4 SING N N 112 
WO2 P2  OP5 SING N N 113 
WO2 P2  OP6 SING N N 114 
WO2 P2  OP7 SING N N 115 
WO2 P2  OP8 SING N N 116 
# 
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 
WO2 InChI            InChI                1.02b 
;InChI=1/2HO4P.18H2O.36O.18W/c2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*5H;18*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;18*+1/p-18/f2HO4P.18HO.36O.18W/h;;18*1h;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;18*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;18m/rH20O62P2W18/c1-65-19-66(2)26-71(7)22-73(9)28-69(5)20-67(3,25-65,39-77(13,37-65)49-78(14,38-66,43-71)51-80(16,41-69,45-73,50-77)61(77,78)63(55(65)66,56(67)69)57(71)73)33-72(8)23-74(10,34-69)30-76(12,36-73)24-75(11,35-71)29-70(6,32-66)21-68(4,27-72,31-65)40-79(15,44-72)52-81(17,42-70,47-75)54-82(18,46-74,48-76,53-79)62(79,81)64(58(68)70,59(72)74)60(75)76/h1-18,63-64H
;
WO2 InChIKey         InChI                1.02b WXCYUHHUPKCTBX-HWHNUBGVCD 
WO2 SMILES_CANONICAL CACTVS               3.341 
;O|[W]1234O|5[P@]67O8|[W]9%10%11(|O)O[W]%12%13%14(|O)|O%15[P@]%16%17O%18|[W]%19%20(|O)(O%12)O[W]|5(|O)(O9)(O1)O[W]%21%22(|O)(O%10)O[W]%23%24%25(|O)O[W]%26%27%28(|O)|O6[W](|O)(O%26)(O2)(O[W]%29%30%31(|O)O%16|[W]%32(|O)(O%27)(O[W]%15(|O)(O%13)(O[W]8(|O)(O%11)(O%28)O%23)O[W]%33%34(|O)(O%32)O[W]%35(|O)(O%14)(O%19)O[W](|O)(O[W]%18(|O)(O%20)(O3)O%29)(O%30)(O%33)[O]%17%34%35)O%31)O[W](|O)(O4)(O%21)(O%24)[O]7%22%25
;
WO2 SMILES           CACTVS               3.341 
;O|[W]1234O|5[P]67O8|[W]9%10%11(|O)O[W]%12%13%14(|O)|O%15[P]%16%17O%18|[W]%19%20(|O)(O%12)O[W]|5(|O)(O9)(O1)O[W]%21%22(|O)(O%10)O[W]%23%24%25(|O)O[W]%26%27%28(|O)|O6[W](|O)(O%26)(O2)(O[W]%29%30%31(|O)O%16|[W]%32(|O)(O%27)(O[W]%15(|O)(O%13)(O[W]8(|O)(O%11)(O%28)O%23)O[W]%33%34(|O)(O%32)O[W]%35(|O)(O%14)(O%19)O[W](|O)(O[W]%18(|O)(O%20)(O3)O%29)(O%30)(O%33)[O]%17%34%35)O%31)O[W](|O)(O4)(O%21)(O%24)[O]7%22%25
;
WO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
;[O][W]1234O[W]567(O[W]89%10(O5[P]5%11O%12[W]%13%14(O6)(O[W]6%15(O1)(O[W]1%16%17(O6[P]6%18O2[W]2(O8)(O3)(O[W]38%19(O6[W](O3)(O1)(O[W]136(O5[W](O8)(O1)(O9)(O[W]15(O%10)(O%118[W](O7)(O%13)(O1)(O[W]8(O3)(O5)(O[W]%12(O%16)(O%14)(O6)[O])[O])[O])[O])[O])[O])(O[W]13(O%17)(O%185[W](O4)(O%15)(O1)(O[W]5(O2)(O%19)(O3)[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O]
;
WO2 SMILES           "OpenEye OEToolkits" 1.5.0 
;[O][W]1234O[W]567(O[W]89%10(O5[P]5%11O%12[W]%13%14(O6)(O[W]6%15(O1)(O[W]1%16%17(O6[P]6%18O2[W]2(O8)(O3)(O[W]38%19(O6[W](O3)(O1)(O[W]136(O5[W](O8)(O1)(O9)(O[W]15(O%10)(O%118[W](O7)(O%13)(O1)(O[W]8(O3)(O5)(O[W]%12(O%16)(O%14)(O6)[O])[O])[O])[O])[O])[O])(O[W]13(O%17)(O%185[W](O4)(O%15)(O1)(O[W]5(O2)(O%19)(O3)[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O]
;
# 
_pdbx_chem_comp_identifier.comp_id           WO2 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           OpenEye/Lexichem 
_pdbx_chem_comp_identifier.program_version   1.4 
_pdbx_chem_comp_identifier.identifier        "oxygen; phosphorus; tungsten" 
# 
