Chemical Components in the PDB

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3CJ : Summary

Code

3CJ

One-letter code

X

Molecule name

6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
OpenEye OEToolkits 1.7.6 6-propyl-2-sulfanylidene-1H-pyrimidin-4-one

Formula

C7 H10 N2 O S

Formal charge

0

Molecular weight

170.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C1NC(=CC(=O)N1)CCC
SMILES CACTVS 3.385 CCCC1=CC(=O)NC(=S)N1
SMILES OpenEye OEToolkits 1.7.6 CCCC1=CC(=O)NC(=S)N1
Canonical SMILES CACTVS 3.385 CCCC1=CC(=O)NC(=S)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCC1=CC(=O)NC(=S)N1

IUPAC InChI

InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)

IUPAC InChI key

KNAHARQHSZJURB-UHFFFAOYSA-N
3CJ

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-28

Last modified at

2014-08-15

Status

Released

Obsoleted

Not Assigned