Chemical Components in the PDB

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W6J : Summary

Code

W6J

One-letter code

X

Molecule name

1-(pyridin-2-yl)-1,4-diazepane

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(pyridin-2-yl)-1,4-diazepane
OpenEye OEToolkits 2.0.7 1-pyridin-2-yl-1,4-diazepane

Formula

C10 H15 N3

Formal charge

0

Molecular weight

177.246 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2CN(c1ncccc1)CCCN2
SMILES CACTVS 3.385 C1CNCCN(C1)c2ccccn2
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)N2CCCNCC2
Canonical SMILES CACTVS 3.385 C1CNCCN(C1)c2ccccn2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)N2CCCNCC2

IUPAC InChI

InChI=1S/C10H15N3/c1-2-6-12-10(4-1)13-8-3-5-11-7-9-13/h1-2,4,6,11H,3,5,7-9H2

IUPAC InChI key

YIVVBOYHOANILT-UHFFFAOYSA-N
W6J

wwPDB Information

Atom count

28 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-29

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned