ChemComp-G1M: 2'-deoxy-5'-O-[(R)-hydroxy({(S)-hydroxy[(1R)-1-phosphonoethyl]pho...

Basic information

• Entry: Database: PDB chemical components / ID: G1M
• Name: Name: 2'-deoxy-5'-O-[(R)-hydroxy({(S)-hydroxy[(1R)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]guanosine

Chemical information

Composition

Formula: C₁₂H₂₀N₅O₁₂P₃ / Number of atoms: 52 / Formula weight: 519.235 / Formal charge: 0

Others

3jpp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G1M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JPP

History

Create component	Sep 14, 2009
Modify descriptor	Jun 4, 2011

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

Details

SMILES

• ACDLabs 11.02: O=P(O)(O)C(C)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
• CACTVS 3.352: C[CH]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3C(=O)NC(=Nc23)N
• OpenEye OEToolkits 1.7.0: CC(P(=O)(O)O)P(=O)(O)OP(=O)(O)OCC1C(CC(O1)n2cnc3c2N=C(NC3=O)N)O

SMILES CANONICAL

• CACTVS 3.352: C[C@H]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N
• OpenEye OEToolkits 1.7.0: C[C@@H]([P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n2cnc3c2N=C(NC3=O)N)O)P(=O)(O)O

InChI

• InChI 1.03: InChI=1S/C12H20N5O12P3/c1-5(30(20,21)22)31(23,24)29-32(25,26)27-3-7-6(18)2-8(28-7)17-4-14-9-10(17)15-12(13)16-11(9)19/h4-8,18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t5-,6+,7-,8-/m1/s1

InChIKey

• InChI 1.03: KAYWITWNVLLSPS-ULAWRXDQSA-N

SYSTEMATIC NAME

• ACDLabs 11.02: 2'-deoxy-5'-O-[(R)-hydroxy({(S)-hydroxy[(1R)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]guanosine
• OpenEye OEToolkits 1.6.1: [(1R)-1-[[[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]ethyl]phosphonic acid

PDB entries

Showing all 1 items

PDB-3jpp:
Ternary complex of DNA polymerase beta with a dideoxy terminated primer and 2'-deoxyguanosine 5'-beta, gamma-MonoMethyl Methylene triphosphate