Chemical Components in the PDB

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WKL : Summary

Code

WKL

One-letter code

X

Molecule name

N-(2-aminoethyl)-N-(cyanomethyl)thiophene-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-aminoethyl)-N-(cyanomethyl)thiophene-2-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-(2-azanylethyl)-~{N}-(cyanomethyl)thiophene-2-carboxamide

Formula

C9 H11 N3 O S

Formal charge

0

Molecular weight

209.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N(CCN)CC#N)c1cccs1
SMILES CACTVS 3.385 NCCN(CC#N)C(=O)c1sccc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)C(=O)N(CCN)CC#N
Canonical SMILES CACTVS 3.385 NCCN(CC#N)C(=O)c1sccc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)C(=O)N(CCN)CC#N

IUPAC InChI

InChI=1S/C9H11N3OS/c10-3-5-12(6-4-11)9(13)8-2-1-7-14-8/h1-2,7H,3,5-6,10H2

IUPAC InChI key

XDHJNESZDIBWEM-UHFFFAOYSA-N
WKL

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-20

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned