Chemical Components in the PDB

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HXW : Summary

Code

HXW

One-letter code

X

Molecule name

2-[(2~{S})-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[(2~{S})-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile

Formula

C19 H24 N6 S

Formal charge

0

Molecular weight

368.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CC[CH]4CC#N
SMILES OpenEye OEToolkits 2.0.6 CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CCC4CC#N
Canonical SMILES CACTVS 3.385 CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CC[C@H]4CC#N
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CC[C@H]4CC#N

IUPAC InChI

InChI=1S/C19H24N6S/c1-23-11-6-14(7-12-23)24(2)19-21-16-8-13-26-17(16)18(22-19)25-10-3-4-15(25)5-9-20/h3,8,10,13-15H,4-7,11-12H2,1-2H3/t15-/m0/s1

IUPAC InChI key

ZMXVLDNFPUUWQK-HNNXBMFYSA-N
HXW

wwPDB Information

Atom count

50 (26 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