Chemical Components in the PDB

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WO2 : Summary

Code

WO2

One-letter code

X

Molecule name

OCTADECATUNGSTENYL DIPHOSPHATE

Systematic names

ProgramVersionName
OpenEye/Lexichem 1.4 oxygen; phosphorus; tungsten

Formula

O62 P2 W18

Formal charge

0

Molecular weight

4363.03 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[P]23O[W]456O[W]78O[W]9%10O[W]%11%12O[W]%13(O7)O[W]%14%15(O[P]%16%17O[W]%18%19(O%11)O[W]%20%21O[W]%22%23O[W]1(O9)(O%18)O[W]%24%25(O%22)O[W]%26(O%10)(O8)O[W](O4)(O[W](O2)(O%23)(O5)O[W](O%16)(O%20)(O%14)O[W]%27%28(O%15)O[W]%29(O%12)(O%13)O[W](O%21)(O%19)(O%27)[O]%17%28%29)(O%24)[O]3%25%26)O6
SMILES OpenEye OEToolkits 2.0.7 [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]
Canonical SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[P@@]23O[W]456O[W]78O[W]9%10O[W]%11%12O[W]%13(O7)O[W]%14%15(O[P@@]%16%17O[W]%18%19(O%11)O[W]%20%21O[W]%22%23O[W]1(O9)(O%18)O[W]%24%25(O%22)O[W]%26(O%10)(O8)O[W](O4)(O[W](O2)(O%23)(O5)O[W](O%16)(O%20)(O%14)O[W]%27%28(O%15)O[W]%29(O%12)(O%13)O[W](O%21)(O%19)(O%27)[O]%17%28%29)(O%24)[O]3%25%26)O6
Canonical SMILES OpenEye OEToolkits 2.0.7 [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]

IUPAC InChI

InChI=1S/2HO4P.18H2O.36O.18W/c2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*5H;18*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;18*+1/p-18

IUPAC InChI key

WXCYUHHUPKCTBX-UHFFFAOYSA-A
WO2

wwPDB Information

Atom count

82 (82 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-01-20

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned