ChemComp-1TK: 4-amino-1-{2-deoxy-2-fluoro-5-O-[(R)-hydroxy{[(R)-hydroxy(phospho...

Basic information

• Entry: Database: PDB chemical components / ID: 1TK
• Name: Name: 4-amino-1-{2-deoxy-2-fluoro-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one

Chemical information

Composition

Formula: C₉H₁₅FN₃O₁₃P₃ / Number of atoms: 44 / Formula weight: 485.147 / Formal charge: 0

Others

8fva

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1TK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FVA

History

Create component	Jun 25, 2021
Initial release	May 24, 2023

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

Details

SMILES

• ACDLabs 12.01: O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)C(F)C1O
• CACTVS 3.385: NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2F
• OpenEye OEToolkits 2.0.7: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F

SMILES CANONICAL

• CACTVS 3.385: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]2F
• OpenEye OEToolkits 2.0.7: C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F

InChI

• InChI 1.06: InChI=1S/C9H15FN3O13P3/c10-6-7(14)4(24-8(6)13-2-1-5(11)12-9(13)15)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,14H,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1

InChIKey

• InChI 1.06: YKEIUAOIVAXJRI-PXBUCIJWSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 4-amino-1-{2-deoxy-2-fluoro-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one
• OpenEye OEToolkits 2.0.7: [[(2~{R},3~{R},4~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

PDB entries

Showing all 1 items

PDB-8fva:
E coli. CTP synthase in complex with F-araCTP