ChemComp-B7J: 2'-deoxy-5-formylcytidine 5'-(tetrahydrogen triphosphate)

Basic information

• Entry: Database: PDB chemical components / ID: B7J
• Name: Name: 2'-deoxy-5-formylcytidine 5'-(tetrahydrogen triphosphate); Synonyms: 5-FodCTP

Chemical information

Composition

Formula: C₁₀H₁₆N₃O₁₄P₃ / Number of atoms: 46 / Formula weight: 495.167 / Formal charge: 0

Others

5wnz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B7J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WNZ

History

Create component	Aug 3, 2017
Initial release	Sep 13, 2017
Modify synonyms	Mar 1, 2021

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

Details

SMILES

• ACDLabs 12.01: C2(COP(=O)(O)OP(O)(OP(O)(O)=O)=O)C(CC(N1C(N=C(C(C=O)=C1)N)=O)O2)O
• CACTVS 3.385: NC1=NC(=O)N(C=C1C=O)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
• OpenEye OEToolkits 2.0.6: C1C(C(OC1N2C=C(C(=NC2=O)N)C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

SMILES CANONICAL

• CACTVS 3.385: NC1=NC(=O)N(C=C1C=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
• OpenEye OEToolkits 2.0.6: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

• InChI 1.03: InChI=1S/C10H16N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,6-8,15H,1,4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1

InChIKey

• InChI 1.03: UIFNWSMURHAIJK-XLPZGREQSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2'-deoxy-5-formylcytidine 5'-(tetrahydrogen triphosphate)
• OpenEye OEToolkits 2.0.6: [[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methanoyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

PDB entries

Showing all 1 items

PDB-5wnz:
DNA polymerase beta substrate complex with incoming 5-FodCTP