Chemical Components in the PDB

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WLS : Summary

Code

WLS

One-letter code

X

Molecule name

1-(pyridin-4-yl)-N-[(thiophen-2-yl)methyl]methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(pyridin-4-yl)-N-[(thiophen-2-yl)methyl]methanamine
OpenEye OEToolkits 2.0.7 1-pyridin-4-yl-~{N}-(thiophen-2-ylmethyl)methanamine

Formula

C11 H12 N2 S

Formal charge

0

Molecular weight

204.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cccs1)CNCc2ccncc2
SMILES CACTVS 3.385 C(NCc1ccncc1)c2sccc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)CNCc2ccncc2
Canonical SMILES CACTVS 3.385 C(NCc1ccncc1)c2sccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)CNCc2ccncc2

IUPAC InChI

InChI=1S/C11H12N2S/c1-2-11(14-7-1)9-13-8-10-3-5-12-6-4-10/h1-7,13H,8-9H2

IUPAC InChI key

FQIVJKQSUFZNMO-UHFFFAOYSA-N
WLS

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-30

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned