Chemical Components in the PDB

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YPN : Summary

Code

YPN

One-letter code

X

Molecule name

2-[(5-CHLORO-2-PYRIDYL)SULFANYL]ETHANOL

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 2-(5-chloranylpyridin-2-yl)sulfanylethanol

Formula

C7 H8 Cl N O S

Formal charge

0

Molecular weight

189.663 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCCSc1ccc(Cl)cn1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ncc1Cl)SCCO
Canonical SMILES CACTVS 3.385 OCCSc1ccc(Cl)cn1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ncc1Cl)SCCO

IUPAC InChI

InChI=1S/C7H8ClNOS/c8-6-1-2-7(9-5-6)11-4-3-10/h1-2,5,10H,3-4H2

IUPAC InChI key

KLOJLJIHCJJDCT-UHFFFAOYSA-N
YPN

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-02

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned