Chemical Components in the PDB

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CFV : Summary

Code

CFV

One-letter code

X

Molecule name

[(2R)-1-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-propan-2-yl]oxymethylphosphonic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 {[(1R)-2-(4-amino-2-oxopyrimidin-1(2H)-yl)-1-(hydroxymethyl)ethoxy]methyl}phosphonic acid
OpenEye OEToolkits 1.5.0 [(2R)-1-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-propan-2-yl]oxymethylphosphonic acid

Formula

C8 H14 N3 O6 P

Formal charge

0

Molecular weight

279.187 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(C=CN1CC(OCP(=O)(O)O)CO)N
SMILES CACTVS 3.341 NC1=NC(=O)N(C[CH](CO)OC[P](O)(O)=O)C=C1
SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O
Canonical SMILES CACTVS 3.341 NC1=NC(=O)N(C[C@H](CO)OC[P](O)(O)=O)C=C1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)N=C1N)C[C@H](CO)OCP(=O)(O)O

IUPAC InChI

InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m1/s1

IUPAC InChI key

VWFCHDSQECPREK-ZCFIWIBFSA-N
CFV

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned