Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

G9D : Summary

Code

G9D

One-letter code

X

Molecule name

3-(morpholin-4-ylmethyl)-1,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one

Systematic names

Not Assigned

Formula

C15 H16 N4 O2

Formal charge

0

Molecular weight

284.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 O=C1NN=C(CN2CCOCC2)c3c[nH]c4cccc1c34
SMILES OpenEye OEToolkits 1.7.0 c1cc2c3c(c1)[nH]cc3C(=NNC2=O)CN4CCOCC4
Canonical SMILES CACTVS 3.352 O=C1NN=C(CN2CCOCC2)c3c[nH]c4cccc1c34
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc2c3c(c1)[nH]cc3C(=NNC2=O)CN4CCOCC4

IUPAC InChI

InChI=1S/C15H16N4O2/c20-15-10-2-1-3-12-14(10)11(8-16-12)13(17-18-15)9-19-4-6-21-7-5-19/h1-3,8,16H,4-7,9H2,(H,18,20)

IUPAC InChI key

VLZMFVRHOYPDFA-UHFFFAOYSA-N
G9D

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned