ChemComp-23G: GUANOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE

Basic information

• Entry: Database: PDB chemical components / ID: 23G
• Name: Name: guanosine-5'-phosphate-2',3'-cyclic phosphate

Chemical information

Composition

Formula: C₁₀H₁₃N₅O₁₀P₂ / Number of atoms: 40 / Formula weight: 425.185 / Formal charge: 0

Others

3ivn

G

Type: RNA OH 3 prime terminus / PDB classification: ATOMN / Three letter code: 23G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IVN / Parent comp.: G

History

Create component	Sep 9, 2009
Modify aromatic flag	Jun 4, 2011
Modify descriptor	Jun 4, 2011

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

Details

SMILES

• ACDLabs 11.02: O=C4NC(=Nc1c4ncn1C2OC(C3OP(=O)(O)OC23)COP(=O)(O)O)N
• CACTVS 3.352: NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[P](O)(=O)O[CH]34
• OpenEye OEToolkits 1.7.0: c1nc2c(n1C3C4C(C(O3)COP(=O)(O)O)OP(=O)(O4)O)N=C(NC2=O)N

SMILES CANONICAL

• CACTVS 3.352: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[P](O)(=O)O[C@@H]34
• OpenEye OEToolkits 1.7.0: c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)O[P@@](=O)(O4)O)N=C(NC2=O)N

InChI

• InChI 1.03: InChI=1S/C10H13N5O10P2/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(24-27(20,21)25-6)3(23-9)1-22-26(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H2,17,18,19)(H3,11,13,14,16)/t3-,5-,6-,9-/m1/s1

InChIKey

• InChI 1.03: ZBMMALUAVDLKSL-UUOKFMHZSA-N

SYSTEMATIC NAME

• ACDLabs 11.02: [(2S,3aR,4R,6R,6aR)-6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methyl dihydrogen phosphate
• OpenEye OEToolkits 1.6.1: [(1R,3S,5R,6R,8R)-8-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]octan-6-yl]methyl dihydrogen phosphate

PDB entries

Showing all 1 items

PDB-6if5:
Crystal structure of monkey TLR7 in complex with 2',3'-cGMP (Guanosine 2',3'-cyclic phosphate)