Chemical Components in the PDB

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DEW : Summary

Code

DEW

One-letter code

X

Molecule name

2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone

Formula

C9 H12 N2 O S

Formal charge

0

Molecular weight

196.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCC(=O)N1CCc2sccc2C1
SMILES OpenEye OEToolkits 2.0.6 c1csc2c1CN(CC2)C(=O)CN
Canonical SMILES CACTVS 3.385 NCC(=O)N1CCc2sccc2C1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1csc2c1CN(CC2)C(=O)CN

IUPAC InChI

InChI=1S/C9H12N2OS/c10-5-9(12)11-3-1-8-7(6-11)2-4-13-8/h2,4H,1,3,5-6,10H2

IUPAC InChI key

NRRHFNCSXNXKHA-UHFFFAOYSA-N
DEW

wwPDB Information

Atom count

25 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-16

Last modified at

2018-03-16

Status

Released

Obsoleted

Not Assigned