Chemical Components in the PDB

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VGI : Summary

Code

VGI

One-letter code

X

Molecule name

2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1h-benzo[de]isoquinoline-1,3(2h)-dione

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1H-benzo[de]isoquinoline-1,3(2H)-dione

Formula

C20 H15 Br N2 O3

Formal charge

0

Molecular weight

411.249 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1cccc(c1)N4C(=O)c3cccc2c(ccc(c23)C4=O)NCCO
SMILES CACTVS 3.352 OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c4cccc(Br)c4
SMILES OpenEye OEToolkits 1.6.1 c1cc(cc(c1)Br)N2C(=O)c3cccc4c3c(ccc4NCCO)C2=O
Canonical SMILES CACTVS 3.352 OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c4cccc(Br)c4
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(cc(c1)Br)N2C(=O)c3cccc4c3c(ccc4NCCO)C2=O

IUPAC InChI

InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2

IUPAC InChI key

JZCUVYNOSDWORZ-UHFFFAOYSA-N
VGI

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-05

Last modified at

2019-01-15

Status

Released

Obsoleted

Not Assigned