Chemical Components in the PDB

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4VS : Summary

Code

4VS

One-letter code

X

Molecule name

5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
OpenEye OEToolkits 1.9.2 5-ethyl-2-methyl-7-oxidanylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Formula

C10 H10 N4 O

Formal charge

0

Molecular weight

202.213 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1c2n(nc1C)C(=O)C=C(N2)CC
SMILES CACTVS 3.385 CCC1=CC(=O)n2nc(C)c(C#N)c2N1
SMILES OpenEye OEToolkits 1.9.2 CCC1=CC(=O)n2c(c(c(n2)C)C#N)N1
Canonical SMILES CACTVS 3.385 CCC1=CC(=O)n2nc(C)c(C#N)c2N1
Canonical SMILES OpenEye OEToolkits 1.9.2 CCC1=CC(=O)n2c(c(c(n2)C)C#N)N1

IUPAC InChI

InChI=1S/C10H10N4O/c1-3-7-4-9(15)14-10(12-7)8(5-11)6(2)13-14/h4,12H,3H2,1-2H3

IUPAC InChI key

BEASIHRTQREINR-UHFFFAOYSA-N
4VS

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-08

Last modified at

2015-06-26

Status

Released

Obsoleted

Not Assigned