Chemical Components in the PDB

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E43 : Summary

Code

E43

One-letter code

X

Molecule name

12-POLYTUNGSTATE

Systematic names

Not Assigned

Formula

H2 O40 W12

Formal charge

6

Molecular weight

2848.072 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=[W]1234O[W]567(=O)O[W]89%10(=O)O[W]%11%12(=O)(O1)O[W]%13(=O)(O8)(O[W]%14%15%16(=O)O[W]%17(=O)(O2)(O%11)O[W]%18(=O)(O[W](=O)(O3)(O5)(O[W]%19%20(=O)(O[W]%21(=O)(O6)(O9)O[W](=O)(O%13)(O%14)(O%19)[OH++]%20%21)O%18)[O+]47)(O%15)[OH++]%16%17)[O+]%10%12
SMILES OpenEye OEToolkits 1.9.2 O=[W]1234O[W]567(=O)[OH+2]1[W]8(=O)(O2)(O5)O[W]912(=O)O[W]5%10(=O)(O3)[O+]9[W]3(=O)(O5)(O1)O[W]159(=O)O[W]%11(=O)(O4)(O%10)[OH+2]1[W](=O)(O%11)(O6)(O5)O[W]14(=O)(O7)O[W]5(=O)(O8)(O2)[O+]1[W](=O)(O9)(O4)(O5)O3
Canonical SMILES CACTVS 3.385 O=[W]1234O[W]567(=O)O[W]89%10(=O)O[W]%11%12(=O)(O1)O[W]%13(=O)(O8)(O[W]%14%15%16(=O)O[W]%17(=O)(O2)(O%11)O[W]%18(=O)(O[W](=O)(O3)(O5)(O[W]%19%20(=O)(O[W]%21(=O)(O6)(O9)O[W](=O)(O%13)(O%14)(O%19)[OH++]%20%21)O%18)[O+]47)(O%15)[OH++]%16%17)[O+]%10%12
Canonical SMILES OpenEye OEToolkits 1.9.2 O=[W]1234O[W]567(=O)[OH+2]1[W]8(=O)(O2)(O5)O[W]912(=O)O[W]5%10(=O)(O3)[O+]9[W]3(=O)(O5)(O1)O[W]159(=O)O[W]%11(=O)(O4)(O%10)[OH+2]1[W](=O)(O%11)(O6)(O5)O[W]14(=O)(O7)O[W]5(=O)(O8)(O2)[O+]1[W](=O)(O9)(O4)(O5)O3

IUPAC InChI

InChI=1S/2HO.38O.12W/h2*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1;;;;;;;;;;;;

IUPAC InChI key

IAKIASXFNLIQLH-UHFFFAOYSA-N
E43

wwPDB Information

Atom count

54 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-05

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned