Chemical Components in the PDB

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H1T : Summary

Code

H1T

One-letter code

X

Molecule name

[[[[bis($l^{1}-oxidanyl)-[$l^{1}-oxidanyl-[tris($l^{1}-oxidanyl)vanadiooxy]vanadio]oxy-vanadio]oxy-bis($l^{1}-oxidanyl)vanadio]oxy-oxidanylidene-vanadio]-[bis($l^{1}-oxidanyl)vanadio]-$l^{3}-oxidanyl]-tetrakis($l^{1}-oxidanyl)vanadium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [[[[bis($l^{1}-oxidanyl)-[$l^{1}-oxidanyl-[tris($l^{1}-oxidanyl)vanadiooxy]vanadio]oxy-vanadio]oxy-bis($l^{1}-oxidanyl)vanadio]oxy-oxidanylidene-vanadio]-[bis($l^{1}-oxidanyl)vanadio]-$l^{3}-oxidanyl]-tetrakis($l^{1}-oxidanyl)vanadium

Formula

O20 V7

Formal charge

0

Molecular weight

676.579 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V].[V]O[V]O[V]O[V]O[V]=O
SMILES OpenEye OEToolkits 2.0.6 O=[V](O[V]([O])([O])O[V]([O])([O])O[V]([O])O[V]([O])([O])[O])O([V]([O])[O])[V]([O])([O])([O])[O]
Canonical SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V].[V]O[V]O[V]O[V]O[V]=O
Canonical SMILES OpenEye OEToolkits 2.0.6 O=[V](O[V]([O])([O])O[V]([O])([O])O[V]([O])O[V]([O])([O])[O])O([V]([O])[O])[V]([O])([O])([O])[O]

IUPAC InChI

InChI=1S/14H2O.6O.7V/h14*1H2;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;+1;3*+2;+3;+4/p-14

IUPAC InChI key

MFPKOXVPJRIEPC-UHFFFAOYSA-A
H1T

wwPDB Information

Atom count

27 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-05

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned