Chemical Components in the PDB

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KL2 : Summary

Code

KL2

One-letter code

X

Molecule name

adenosine-2',3'-vanadate

Synonyms

[(1~{R},5~{R},6~{R},8~{R})-8-(6-aminopurin-9-yl)-3,3,3-tris(oxidanyl)-2,4,7-trioxa-3$l^{5}-vanadabicyclo[3.3.0]octan-6-yl]methanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(1~{R},5~{R},6~{R},8~{R})-8-(6-aminopurin-9-yl)-3,3,3-tris(oxidanyl)-2,4,7-trioxa-3$l^{5}-vanadabicyclo[3.3.0]octan-6-yl]methanol

Formula

C10 H14 N5 O7 V

Formal charge

0

Molecular weight

367.189 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]4O[V](O)(O)(O)O[CH]34
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C4C(C(O3)CO)O[V](O4)(O)(O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]4O[V](O)(O)(O)O[C@@H]34
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[V](O4)(O)(O)O)N

IUPAC InChI

InChI=1S/C10H11N5O4.3H2O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;/h2-4,6-7,10,16H,1H2,(H2,11,12,13);3*1H2;/q-2;;;;+5/p-3/t4-,6-,7-,10-;;;;/m1..../s1

IUPAC InChI key

VVVFQERUKYCTSH-KWIZKVQNSA-K
KL2

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-03

Last modified at

2020-05-15

Status

Released

Obsoleted

Not Assigned