Chemical Components in the PDB

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UWM : Summary

Code

UWM

One-letter code

X

Molecule name

trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile
OpenEye OEToolkits 2.0.7 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile

Formula

C20 H17 N9

Formal charge

0

Molecular weight

383.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(cn4c(c1c2cnn(c2)C3(CC#N)CC(C#N)C3)ccn4)c5cn(nc5)C
SMILES CACTVS 3.385 Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)[C]5(CC#N)C[CH](C5)C#N
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5(CC(C5)C#N)CC#N
Canonical SMILES CACTVS 3.385 Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)[C@@]5(CC#N)C[C@@H](C5)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5(CC(C5)C#N)CC#N

IUPAC InChI

InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20-

IUPAC InChI key

XPLZTJWZDBFWDE-OYOVHJISSA-N
UWM

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-02

Last modified at

2020-11-20

Status

Released

Obsoleted

Not Assigned