Chemical Components in the PDB

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CCV : Summary

Code

CCV

One-letter code

X

Molecule name

6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL]-5-METHYL-2,4(1H,3H)-PYRIMIDINEDIONE

Systematic names

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

Formula

C9 H14 N2 O4

Formal charge

0

Molecular weight

214.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=C(C(=O)N1)C)CC(CO)CO
SMILES CACTVS 3.341 CC1=C(CC(CO)CO)NC(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=C(NC(=O)NC1=O)CC(CO)CO
Canonical SMILES CACTVS 3.341 CC1=C(CC(CO)CO)NC(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(NC(=O)NC1=O)CC(CO)CO

IUPAC InChI

InChI=1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)

IUPAC InChI key

CLCPDSJUXHDRGX-UHFFFAOYSA-N
CCV

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-05-25

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned