Chemical Components in the PDB

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HWQ : Summary

Code

HWQ

One-letter code

X

Molecule name

3-[methyl-[2-[methyl(piperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[methyl-[2-[methyl(piperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile

Formula

C16 H22 N6 S

Formal charge

0

Molecular weight

330.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(CCC#N)c1nc(nc2ccsc12)N(C)C3CCNCC3
SMILES OpenEye OEToolkits 2.0.6 CN(CCC#N)c1c2c(ccs2)nc(n1)N(C)C3CCNCC3
Canonical SMILES CACTVS 3.385 CN(CCC#N)c1nc(nc2ccsc12)N(C)C3CCNCC3
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(CCC#N)c1c2c(ccs2)nc(n1)N(C)C3CCNCC3

IUPAC InChI

InChI=1S/C16H22N6S/c1-21(10-3-7-17)15-14-13(6-11-23-14)19-16(20-15)22(2)12-4-8-18-9-5-12/h6,11-12,18H,3-5,8-10H2,1-2H3

IUPAC InChI key

ZZVMFUZVPCVUGH-UHFFFAOYSA-N
HWQ

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-02

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned