Chemical Components in the PDB

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4VT : Summary

Code

4VT

One-letter code

X

Molecule name

5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
OpenEye OEToolkits 1.9.2 7-oxidanylidene-5-(phenylmethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Formula

C14 H10 N4 O

Formal charge

0

Molecular weight

250.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C=C(Cc1ccccc1)Nc3n2ncc3C#N
SMILES CACTVS 3.385 O=C1C=C(Cc2ccccc2)Nc3n1ncc3C#N
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CC2=CC(=O)n3c(c(cn3)C#N)N2
Canonical SMILES CACTVS 3.385 O=C1C=C(Cc2ccccc2)Nc3n1ncc3C#N
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CC2=CC(=O)n3c(c(cn3)C#N)N2

IUPAC InChI

InChI=1S/C14H10N4O/c15-8-11-9-16-18-13(19)7-12(17-14(11)18)6-10-4-2-1-3-5-10/h1-5,7,9,17H,6H2

IUPAC InChI key

RAGSEECOXCGMEQ-UHFFFAOYSA-N
4VT

wwPDB Information

Atom count

29 (19 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