Chemical Components in the PDB

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09Q : Summary

Code

09Q

One-letter code

X

Molecule name

1-(5-phenylpyridin-3-yl)-1,4-diazepane

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(5-phenylpyridin-3-yl)-1,4-diazepane
OpenEye OEToolkits 1.7.2 1-(5-phenylpyridin-3-yl)-1,4-diazepane

Formula

C16 H19 N3

Formal charge

0

Molecular weight

253.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2cc(cc(c1ccccc1)c2)N3CCCNCC3
SMILES CACTVS 3.370 C1CNCCN(C1)c2cncc(c2)c3ccccc3
SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)c2cc(cnc2)N3CCCNCC3
Canonical SMILES CACTVS 3.370 C1CNCCN(C1)c2cncc(c2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)c2cc(cnc2)N3CCCNCC3

IUPAC InChI

InChI=1S/C16H19N3/c1-2-5-14(6-3-1)15-11-16(13-18-12-15)19-9-4-7-17-8-10-19/h1-3,5-6,11-13,17H,4,7-10H2

IUPAC InChI key

YAWZOEAWIFAGIV-UHFFFAOYSA-N
09Q

wwPDB Information

Atom count

38 (19 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