Chemical Components in the PDB

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BBO : Summary

Code

BBO

One-letter code

X

Molecule name

2-[3-(morpholin-4-yl)propyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[3-(morpholin-4-yl)propyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
OpenEye OEToolkits 2.0.6 2-(3-morpholin-4-ylpropyl)benzo[de]isoquinoline-1,3-dione

Formula

C19 H20 N2 O3

Formal charge

0

Molecular weight

324.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c3c4c(cc1)cccc4C(=O)N(CCCN2CCOCC2)C3=O
SMILES CACTVS 3.385 O=C1N(CCCN2CCOCC2)C(=O)c3cccc4cccc1c34
SMILES OpenEye OEToolkits 2.0.6 c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCN4CCOCC4
Canonical SMILES CACTVS 3.385 O=C1N(CCCN2CCOCC2)C(=O)c3cccc4cccc1c34
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCN4CCOCC4

IUPAC InChI

InChI=1S/C19H20N2O3/c22-18-15-6-1-4-14-5-2-7-16(17(14)15)19(23)21(18)9-3-8-20-10-12-24-13-11-20/h1-2,4-7H,3,8-13H2

IUPAC InChI key

GQPIEFFYGONFTJ-UHFFFAOYSA-N
BBO

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-31

Last modified at

2019-05-10

Status

Released

Obsoleted

Not Assigned