Chemical Components in the PDB

pdbe.org/chem
spacer

AEO : Summary

Code

AEO

One-letter code

X

Molecule name

2-[2-(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[2-(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
OpenEye OEToolkits 2.0.6 2-[2-(4-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-3-yl)ethyl]benzo[de]isoquinoline-1,3-dione

Formula

C22 H16 N4 O2 S

Formal charge

0

Molecular weight

400.453 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c51c4c(ccc1)C(N(CCC=3N(c2ccccc2)C(=S)NN=3)C(c4ccc5)=O)=O
SMILES CACTVS 3.385 O=C1N(CCC2=NNC(=S)N2c3ccccc3)C(=O)c4cccc5cccc1c45
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)N2C(=NNC2=S)CCN3C(=O)c4cccc5c4c(ccc5)C3=O
Canonical SMILES CACTVS 3.385 O=C1N(CCC2=NNC(=S)N2c3ccccc3)C(=O)c4cccc5cccc1c45
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)N2C(=NNC2=S)CCN3C(=O)c4cccc5c4c(ccc5)C3=O

IUPAC InChI

InChI=1S/C22H16N4O2S/c27-20-16-10-4-6-14-7-5-11-17(19(14)16)21(28)25(20)13-12-18-23-24-22(29)26(18)15-8-2-1-3-9-15/h1-11H,12-13H2,(H,24,29)

IUPAC InChI key

AYAUBWSUZRFVQO-UHFFFAOYSA-N
AEO

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-31

Last modified at

2019-04-05

Status

Released

Obsoleted

Not Assigned