Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

U0S : Summary

Code

U0S

One-letter code

X

Molecule name

(5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane
OpenEye OEToolkits 2.0.7 (5~{S})-7-pyrazin-2-yl-2-oxa-7-azaspiro[4.4]nonane

Formula

C11 H15 N3 O

Formal charge

0

Molecular weight

205.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3CC2(CN(c1nccnc1)CC2)CO3
SMILES CACTVS 3.385 C1C[C]2(CCN(C2)c3cnccn3)CO1
SMILES OpenEye OEToolkits 2.0.7 c1cnc(cn1)N2CCC3(C2)CCOC3
Canonical SMILES CACTVS 3.385 C1C[C@]2(CCN(C2)c3cnccn3)CO1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cnc(cn1)N2CC[C@@]3(C2)CCOC3

IUPAC InChI

InChI=1S/C11H15N3O/c1-5-14(10-7-12-3-4-13-10)8-11(1)2-6-15-9-11/h3-4,7H,1-2,5-6,8-9H2/t11-/m0/s1

IUPAC InChI key

ITTBXBSSJHVWJS-NSHDSACASA-N
U0S

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-08

Last modified at

2020-04-10

Status

Released

Obsoleted

Not Assigned