Chemical Components in the PDB

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OFC : Summary

Code

OFC

One-letter code

X

Molecule name

4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-L-ribofuranosyl)pyrimidin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-L-ribofuranosyl)pyrimidin-2(1H)-one
OpenEye OEToolkits 2.0.7 [(2~{S},3~{S},4~{S},5~{S})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C9 H13 F N3 O7 P

Formal charge

0

Molecular weight

325.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(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)[CH](O)[CH]2F
SMILES OpenEye OEToolkits 2.0.7 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=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)[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)O)O)F

IUPAC InChI

InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m0/s1

IUPAC InChI key

KTAATIGPZHTGOP-PSQAKQOGSA-N
OFC

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

L-DNA linking

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-04

Last modified at

2022-03-11

Status

Released

Obsoleted

Not Assigned