Chemical Components in the PDB

pdbe.org/chem
spacer

JJY : Summary

Code

JJY

One-letter code

X

Molecule name

3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione
OpenEye OEToolkits 2.0.6 2,3,4,5,6,7-hexahydroacridine-1,8-dione

Formula

C13 H13 N O2

Formal charge

0

Molecular weight

215.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2CC(c3cc1C(=O)CCCc1nc3C2)=O
SMILES CACTVS 3.385 O=C1CCCc2nc3CCCC(=O)c3cc12
SMILES OpenEye OEToolkits 2.0.6 c1c2c(nc3c1C(=O)CCC3)CCCC2=O
Canonical SMILES CACTVS 3.385 O=C1CCCc2nc3CCCC(=O)c3cc12
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c2c(nc3c1C(=O)CCC3)CCCC2=O

IUPAC InChI

InChI=1S/C13H13NO2/c15-12-5-1-3-10-8(12)7-9-11(14-10)4-2-6-13(9)16/h7H,1-6H2

IUPAC InChI key

ANTYWKFHKPMJLE-UHFFFAOYSA-N
JJY

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-11

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned