Chemical Components in the PDB

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DQS : Summary

Code

DQS

One-letter code

X

Molecule name

5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
OpenEye OEToolkits 2.0.6 5-(1-~{tert}-butylpyrazol-4-yl)-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Formula

C17 H20 N6 O

Formal charge

0

Molecular weight

324.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3nn2C(=O)C(C(C)C)=C(c1cnn(c1)C(C)(C)C)Nc2c3C#N
SMILES CACTVS 3.385 CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.6 CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C(C)(C)C
Canonical SMILES CACTVS 3.385 CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C(C)(C)C

IUPAC InChI

InChI=1S/C17H20N6O/c1-10(2)13-14(12-8-19-22(9-12)17(3,4)5)21-15-11(6-18)7-20-23(15)16(13)24/h7-10,21H,1-5H3

IUPAC InChI key

KRXWJZIHQRIGSJ-UHFFFAOYSA-N
DQS

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-01

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned