Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ATU : Summary

Code

ATU

One-letter code

X

Molecule name

9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6-ONE

Synonyms

ALSTERPAULLONE

Systematic names

ProgramVersionName
ACDLabs 10.04 9-nitro-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one

Formula

C16 H11 N3 O3

Formal charge

0

Molecular weight

293.277 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c4cc1c(nc2c1CC(=O)Nc3ccccc23)cc4
SMILES CACTVS 3.341 [O-][N+](=O)c1ccc2[nH]c3c(CC(=O)Nc4ccccc34)c2c1
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)-c3c(c4cc(ccc4[nH]3)[N+](=O)[O-])CC(=O)N2
Canonical SMILES CACTVS 3.341 [O-][N+](=O)c1ccc2[nH]c3c(CC(=O)Nc4ccccc34)c2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)-c3c(c4cc(ccc4[nH]3)[N+](=O)[O-])CC(=O)N2

IUPAC InChI

InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)

IUPAC InChI key

OLUKILHGKRVDCT-UHFFFAOYSA-N
ATU

wwPDB Information

Atom count

33 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-08-05

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned