Chemical Components in the PDB

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B7Q : Summary

Code

B7Q

One-letter code

X

Molecule name

5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Formula

C20 H22 Cl N7 O2

Formal charge

0

Molecular weight

427.887 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C4CCN(CC4)C(=O)CCl
SMILES OpenEye OEToolkits 2.0.6 CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)CCl
Canonical SMILES CACTVS 3.385 CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C4CCN(CC4)C(=O)CCl
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)CCl

IUPAC InChI

InChI=1S/C20H22ClN7O2/c1-12(2)17-18(25-19-13(8-22)9-24-28(19)20(17)30)14-10-23-27(11-14)15-3-5-26(6-4-15)16(29)7-21/h9-12,15,25H,3-7H2,1-2H3

IUPAC InChI key

UFTLGLOWZBFFND-UHFFFAOYSA-N
B7Q

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-20

Last modified at

2018-04-27

Status

Released

Obsoleted

Not Assigned