Chemical Components in the PDB

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H1Q : Summary

Code

H1Q

One-letter code

X

Molecule name

adenosine divanadate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [[(2~{R},3~{S},4~{R},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-bis(oxidanidyl)vanadio]oxy-tris(oxidanidyl)-oxidanyl-vanadium

Formula

C10 H13 N5 O11 V2

Formal charge

-5

Molecular weight

481.12 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[V]([O-])([O-])O[V](O)([O-])([O-])[O-])[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO[V]([O-])([O-])O[V](O)([O-])([O-])[O-])O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@H]3O[C@H](CO[V]([O-])([O-])O[V](O)([O-])([O-])[O-])[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO[V]([O-])([O-])O[V](O)([O-])([O-])[O-])O)O)N

IUPAC InChI

InChI=1S/C10H12N5O4.H2O.6O.2V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;;;;;;/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13);1H2;;;;;;;;/q-1;;;5*-1;2*+1/p-1/t4-,6-,7-,10?;;;;;;;;;/m1........./s1

IUPAC InChI key

SCTBHSLYHREHHB-OUJHSJFHSA-M
H1Q

wwPDB Information

Atom count

41 (28 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