Chemical Components in the PDB

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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
ACDLabs 12.01 (3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-4-bromo-3-hydroxy-5-methyl-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 1.9.2 (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 ACDLabs 12.01 Brc1c(ccc2c1C(O)(C(=O)N2)CC(=O)c3ccc4OCOc4c3)C
SMILES CACTVS 3.385 Cc1ccc2NC(=O)[C](O)(CC(=O)c3ccc4OCOc4c3)c2c1Br
SMILES OpenEye OEToolkits 1.9.2 Cc1ccc2c(c1Br)C(C(=O)N2)(CC(=O)c3ccc4c(c3)OCO4)O
Canonical SMILES CACTVS 3.385 Cc1ccc2NC(=O)[C@](O)(CC(=O)c3ccc4OCOc4c3)c2c1Br
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccc2c(c1Br)[C@](C(=O)N2)(CC(=O)c3ccc4c(c3)OCO4)O

IUPAC InChI

InChI=1S/C18H14BrNO5/c1-9-2-4-11-15(16(9)19)18(23,17(22)20-11)7-12(21)10-3-5-13-14(6-10)25-8-24-13/h2-6,23H,7-8H2,1H3,(H,20,22)/t18-/m0/s1

IUPAC InChI key

SJXSNMXBXJIRLV-SFHVURJKSA-N
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

2014-09-05

Status

Released

Obsoleted

Not Assigned