Chemical Components in the PDB

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NCV : Summary

Code

NCV

One-letter code

X

Molecule name

N-Methyl-6-(1,3-dihydroxy-isobutyl)thymine

Systematic names

ProgramVersionName
ACDLabs 10.04 6-[3-hydroxy-2-(hydroxymethyl)propyl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.0 6-[3-hydroxy-2-(hydroxymethyl)propyl]-1,5-dimethyl-pyrimidine-2,4-dione

Formula

C10 H16 N2 O4

Formal charge

0

Molecular weight

228.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(=C(N(C(=O)N1)C)CC(CO)CO)C
SMILES CACTVS 3.341 CN1C(=O)NC(=O)C(=C1CC(CO)CO)C
SMILES OpenEye OEToolkits 1.5.0 CC1=C(N(C(=O)NC1=O)C)CC(CO)CO
Canonical SMILES CACTVS 3.341 CN1C(=O)NC(=O)C(=C1CC(CO)CO)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(N(C(=O)NC1=O)C)CC(CO)CO

IUPAC InChI

InChI=1S/C10H16N2O4/c1-6-8(3-7(4-13)5-14)12(2)10(16)11-9(6)15/h7,13-14H,3-5H2,1-2H3,(H,11,15,16)

IUPAC InChI key

FMPCUJIPAJPVKR-UHFFFAOYSA-N
NCV

wwPDB Information

Atom count

32 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-29

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned