Chemical Components in the PDB

pdbe.org/chem
spacer

9VU : Summary

Code

9VU

One-letter code

X

Molecule name

(3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl]-4-bromanyl-5-methyl-3-oxidanyl-1H-indol-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl]-4-bromanyl-5-methyl-3-oxidanyl-1H-indol-2-one

Formula

C18 H14 Br N O5

Formal charge

0

Molecular weight

404.211 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 Cc1ccc2NC(=O)[C](O)(CC(=O)c3ccc4OCOc4c3)c2c1Br
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1Br)C(C(=O)N2)(CC(=O)c3ccc4c(c3)OCO4)O
Canonical SMILES CACTVS 3.370 Cc1ccc2NC(=O)[C@](O)(CC(=O)c3ccc4OCOc4c3)c2c1Br
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1Br)[C@](C(=O)N2)(CC(=O)c3ccc4c(c3)OCO4)O
9VU

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-30

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned