Chemical Components in the PDB

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W1W : Summary

Code

W1W

One-letter code

X

Molecule name

6-[(pyridin-2-yl)sulfanyl]pyridin-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(pyridin-2-yl)sulfanyl]pyridin-3-amine
OpenEye OEToolkits 2.0.7 6-pyridin-2-ylsulfanylpyridin-3-amine

Formula

C10 H9 N3 S

Formal charge

0

Molecular weight

203.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1cnc(Sc2ncccc2)cc1
SMILES CACTVS 3.385 Nc1ccc(Sc2ccccn2)nc1
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)Sc2ccc(cn2)N
Canonical SMILES CACTVS 3.385 Nc1ccc(Sc2ccccn2)nc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)Sc2ccc(cn2)N

IUPAC InChI

InChI=1S/C10H9N3S/c11-8-4-5-10(13-7-8)14-9-3-1-2-6-12-9/h1-7H,11H2

IUPAC InChI key

XWNFGZLXUDSFQX-UHFFFAOYSA-N
W1W

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned