ChemComp-KL2: adenosine-2',3'-vanadate

Basic information

• Entry: Database: PDB chemical components / ID: KL2
• Name: 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

Chemical information

Composition

Formula: C₁₀H₁₄N₅O₇V / Number of atoms: 37 / Formula weight: 367.189 / Formal charge: 0

Others

6rvz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KL2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RVZ

History

Create component	Jun 3, 2019
Initial release	May 20, 2020
Modify synonyms	Mar 13, 2021

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

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

SMILES CANONICAL

• CACTVS 3.385: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]4O[V](O)(O)(O)O[C@@H]34
• 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

InChI

• InChI 1.03: 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

InChIKey

• InChI 1.03: VVVFQERUKYCTSH-KWIZKVQNSA-K

PDB entries

Showing all 1 items

PDB-6rvz:
Crystal structure of ANGEL2, a 2',3'-cyclic phosphatase, in complex with adenosine-2',3'-vanadate