Chemical Components in the PDB

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NMF : Summary

Code

NMF

One-letter code

X

Molecule name

6-[(2R)-2-(fluoromethyl)-3-hydroxy-propyl]-1,5-dimethyl-pyrimidine-2,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(2R)-3-fluoro-2-(hydroxymethyl)propyl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.7.0 6-[(2R)-2-(fluoromethyl)-3-hydroxy-propyl]-1,5-dimethyl-pyrimidine-2,4-dione

Formula

C10 H15 F N2 O3

Formal charge

0

Molecular weight

230.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(=C(N(C(=O)N1)C)CC(CF)CO)C
SMILES CACTVS 3.370 CN1C(=O)NC(=O)C(=C1C[CH](CO)CF)C
SMILES OpenEye OEToolkits 1.7.0 CC1=C(N(C(=O)NC1=O)C)CC(CO)CF
Canonical SMILES CACTVS 3.370 CN1C(=O)NC(=O)C(=C1C[C@H](CO)CF)C
Canonical SMILES OpenEye OEToolkits 1.7.0 CC1=C(N(C(=O)NC1=O)C)C[C@H](CO)CF

IUPAC InChI

InChI=1S/C10H15FN2O3/c1-6-8(3-7(4-11)5-14)13(2)10(16)12-9(6)15/h7,14H,3-5H2,1-2H3,(H,12,15,16)/t7-/m0/s1

IUPAC InChI key

OHXHFKXQCMBBKV-ZETCQYMHSA-N
NMF

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-09

Last modified at

2011-07-29

Status

Released

Obsoleted

Not Assigned