Chemical Components in the PDB

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09S : Summary

Code

09S

One-letter code

X

Molecule name

1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane
OpenEye OEToolkits 1.7.2 1-(6-bromanyl-5-ethoxy-pyridin-3-yl)-1,4-diazepane

Formula

C12 H18 Br N3 O

Formal charge

0

Molecular weight

300.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ncc(cc1OCC)N2CCCNCC2
SMILES CACTVS 3.370 CCOc1cc(cnc1Br)N2CCCNCC2
SMILES OpenEye OEToolkits 1.7.2 CCOc1cc(cnc1Br)N2CCCNCC2
Canonical SMILES CACTVS 3.370 CCOc1cc(cnc1Br)N2CCCNCC2
Canonical SMILES OpenEye OEToolkits 1.7.2 CCOc1cc(cnc1Br)N2CCCNCC2

IUPAC InChI

InChI=1S/C12H18BrN3O/c1-2-17-11-8-10(9-15-12(11)13)16-6-3-4-14-5-7-16/h8-9,14H,2-7H2,1H3

IUPAC InChI key

UGNNTIXQGYYUAP-UHFFFAOYSA-N
09S

wwPDB Information

Atom count

35 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-07

Last modified at

2011-12-09

Status

Released

Obsoleted

Not Assigned