Chemical Components in the PDB

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ZYR : Summary

Code

ZYR

One-letter code

X

Molecule name

5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
OpenEye OEToolkits 1.6.1 5,6,7,8-tetrahydro-3H-[1]benzothiolo[3,2-e]pyrimidin-4-one

Formula

C10 H10 N2 O S

Formal charge

0

Molecular weight

206.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2c3c(sc2N=CN1)CCCC3
SMILES CACTVS 3.352 O=C1NC=Nc2sc3CCCCc3c12
SMILES OpenEye OEToolkits 1.6.1 C1CCc2c(c3c(s2)N=CNC3=O)C1
Canonical SMILES CACTVS 3.352 O=C1NC=Nc2sc3CCCCc3c12
Canonical SMILES OpenEye OEToolkits 1.6.1 C1CCc2c(c3c(s2)N=CNC3=O)C1

IUPAC InChI

InChI=1S/C10H10N2OS/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13)

IUPAC InChI key

NMMOEJUJKIXUQZ-UHFFFAOYSA-N
ZYR

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned