Chemical Components in the PDB

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1TK : Summary

Code

1TK

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
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

Formula

C9 H15 F N3 O13 P3

Formal charge

0

Molecular weight

485.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)C(F)C1O
SMILES 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
SMILES 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
Canonical SMILES 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
Canonical SMILES 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

IUPAC InChI

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

IUPAC InChI key

YKEIUAOIVAXJRI-PXBUCIJWSA-N
1TK

wwPDB Information

Atom count

44 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-25

Last modified at

2023-05-19

Status

Released

Obsoleted

Not Assigned