Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

TII : Summary

Code

TII

One-letter code

X

Molecule name

(5R)-1-methyl-7-[5-(propan-2-yloxy)pyridin-3-yl]-1,7-diazaspiro[4.4]nonane

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-1-methyl-7-[5-(propan-2-yloxy)pyridin-3-yl]-1,7-diazaspiro[4.4]nonane
OpenEye OEToolkits 1.9.2 (5R)-1-methyl-7-(5-propan-2-yloxypyridin-3-yl)-1,7-diazaspiro[4.4]nonane

Formula

C16 H25 N3 O

Formal charge

0

Molecular weight

275.389 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN1CCCC12CN(CC2)c3cc(OC(C)C)cnc3
SMILES CACTVS 3.385 CC(C)Oc1cncc(c1)N2CC[C]3(CCCN3C)C2
SMILES OpenEye OEToolkits 1.9.2 CC(C)Oc1cc(cnc1)N2CCC3(C2)CCCN3C
Canonical SMILES CACTVS 3.385 CC(C)Oc1cncc(c1)N2CC[C@]3(CCCN3C)C2
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)Oc1cc(cnc1)N2CC[C@@]3(C2)CCCN3C

IUPAC InChI

InChI=1S/C16H25N3O/c1-13(2)20-15-9-14(10-17-11-15)19-8-6-16(12-19)5-4-7-18(16)3/h9-11,13H,4-8,12H2,1-3H3/t16-/m1/s1

IUPAC InChI key

KVSRTRCOWRKRQB-MRXNPFEDSA-N
TII

wwPDB Information

Atom count

45 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-30

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned