Chemical Components in the PDB

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50T : Summary

Code

50T

One-letter code

X

Molecule name

ADENOSINE-5'-PHOSPHOVANADATE

Systematic names

ProgramVersionName
ACDLabs 12.01 vanadium(5+) hydroxide 5'-O-[(R)-hydroxyphosphinato]adenosine (1:4:1)
OpenEye OEToolkits 1.9.2 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-tetrakis(oxidanyl)vanadium

Formula

C10 H17 N5 O11 P V

Formal charge

0

Molecular weight

465.184 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O[V](O)(O)(O)O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[V](O)(O)(O)O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.9.2 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O[V](O)(O)(O)O)O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[V](O)(O)(O)O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[V](O)(O)(O)O)O)O)N

IUPAC InChI

InChI=1S/C10H14N5O7P.4H2O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;;;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);4*1H2;/q;;;;;+5/p-5/t4-,6-,7-,10-;;;;;/m1...../s1

IUPAC InChI key

GRUHEBDEJPYXQQ-AZGWGOJFSA-I
50T

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-04

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned