ChemComp-NG3: 3'-amino-2',3'-dideoxyguanosine 5'-(tetrahydrogen triphosphate)

Basic information

• Entry: Database: PDB chemical components / ID: NG3
• Name: Name: 3'-amino-2',3'-dideoxyguanosine 5'-(tetrahydrogen triphosphate); Synonyms: 3'-amino-dGTP

Chemical information

Composition

Formula: C₁₀H₁₇N₆O₁₂P₃ / Number of atoms: 48 / Formula weight: 506.196 / Formal charge: 0

Others

6ur9

Type: non-polymer / PDB classification: HETAIN / Three letter code: NG3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UR9

History

Create component	Oct 25, 2019
Initial release	Mar 18, 2020
Modify synonyms	Mar 1, 2021

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

Details

SMILES

• ACDLabs 12.01: C=2(N)Nc1n(cnc1C(N=2)=O)C3CC(N)C(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3
• CACTVS 3.385: N[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N)Nc23
• OpenEye OEToolkits 2.0.7: c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N)NC(=NC2=O)N

SMILES CANONICAL

• CACTVS 3.385: N[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N)Nc23
• OpenEye OEToolkits 2.0.7: c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N)NC(=NC2=O)N

InChI

• InChI 1.03: InChI=1S/C10H17N6O12P3/c11-4-1-6(16-3-13-7-8(16)14-10(12)15-9(7)17)26-5(4)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6H,1-2,11H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,14,15,17)/t4-,5+,6+/m0/s1

InChIKey

• InChI 1.03: ILTYANYMUGEMNF-KVQBGUIXSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 3'-amino-2',3'-dideoxyguanosine 5'-(tetrahydrogen triphosphate)
• OpenEye OEToolkits 2.0.7: [[(2~{S},3~{S},5~{R})-3-azanyl-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

PDB entries

Showing all 1 items

PDB-6ur9:
DNA polymerase I Large Fragment from Bacillus stearothermophilus with DNA template, dideoxy primer, 3'-amino-ddGTP (nGTP), and Ca2+