Chemical Components in the PDB

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HWT : Summary

Code

HWT

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C16 H24 N6 S

Formal charge

0

Molecular weight

332.467 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)CCCN(C)c1nc2ccsc2c(n1)N(C)CCC#N
SMILES OpenEye OEToolkits 2.0.6 CN(C)CCCN(C)c1nc2ccsc2c(n1)N(C)CCC#N
Canonical SMILES CACTVS 3.385 CN(C)CCCN(C)c1nc2ccsc2c(n1)N(C)CCC#N
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)CCCN(C)c1nc2ccsc2c(n1)N(C)CCC#N

IUPAC InChI

InChI=1S/C16H24N6S/c1-20(2)9-6-11-22(4)16-18-13-7-12-23-14(13)15(19-16)21(3)10-5-8-17/h7,12H,5-6,9-11H2,1-4H3

IUPAC InChI key

JNFSCEZOWFOZJC-UHFFFAOYSA-N
HWT

wwPDB Information

Atom count

47 (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