Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

YS6 : Summary

Code

YS6

One-letter code

X

Molecule name

1-pyridin-4-ylthiourea

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 1-pyridin-4-ylthiourea

Formula

C6 H7 N3 S

Formal charge

0

Molecular weight

153.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=S)Nc1ccncc1
SMILES OpenEye OEToolkits 1.7.6 c1cnccc1NC(=S)N
Canonical SMILES CACTVS 3.385 NC(=S)Nc1ccncc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cnccc1NC(=S)N

IUPAC InChI

InChI=1S/C6H7N3S/c7-6(10)9-5-1-3-8-4-2-5/h1-4H,(H3,7,8,9,10)

IUPAC InChI key

HLOFIQOOOSRNFY-UHFFFAOYSA-N
YS6

wwPDB Information

Atom count

17 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-12

Last modified at

2016-03-25

Status

Released

Obsoleted

Not Assigned