ChemComp-ZDA: 2',5'-dideoxyadenosine 3'-(tetrahydrogen triphosphate)

Basic information

• Entry: Database: PDB chemical components / ID: ZDA
• Name: Name: 2',5'-dideoxyadenosine 3'-(tetrahydrogen triphosphate); Synonyms: 2',5'-DIDEOXYADENOSINE 3'-TRIPHOSPHATE

Chemical information

Composition

Formula: C₁₀H₁₆N₅O₁₁P₃ / Number of atoms: 45 / Formula weight: 475.182 / Formal charge: 0

Others

4wp8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZDA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WP8

History

Create component	Oct 29, 2014
Initial release	Sep 2, 2015
Modify synonyms	Jun 5, 2020

• External links: UniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC3C(OC(n2cnc1c(ncnc12)N)C3)C
• CACTVS 3.385: C[CH]1O[CH](C[CH]1O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3c(N)ncnc23
• OpenEye OEToolkits 1.9.2: CC1C(CC(O1)n2cnc3c2ncnc3N)OP(=O)(O)OP(=O)(O)OP(=O)(O)O

SMILES CANONICAL

• CACTVS 3.385: C[C@H]1O[C@H](C[C@@H]1O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3c(N)ncnc23
• OpenEye OEToolkits 1.9.2: C[C@@H]1[C@H](C[C@@H](O1)n2cnc3c2ncnc3N)OP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

• InChI 1.03: InChI=1S/C10H16N5O11P3/c1-5-6(24-28(19,20)26-29(21,22)25-27(16,17)18)2-7(23-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t5-,6+,7-/m1/s1

InChIKey

• InChI 1.03: ZJGUOEYCABTFNH-DSYKOEDSSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2',5'-dideoxyadenosine 3'-(tetrahydrogen triphosphate)
• OpenEye OEToolkits 1.9.2: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate

PDB entries

Showing all 2 items

PDB-4wp8:
Crystal structure of Adenylyl cyclase Ma1120 from Mycobacterium Avium in complex with 2'5'-DD-3'-ATP and Manganese ion

PDB-4wp9:
Crystal structure of Adenylyl cyclase MA1120 from Mycobacterium Avium bound to 2'5'-DD-3'-ATP, Calcium and Magnesium ion