Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ILR : Summary

Code

ILR

One-letter code

X

Molecule name

Spiroimine (+)-4 R

Synonyms

(6~{R})-7-methyl-1,4-dioxa-8-azadispiro[4.0.5^{6}.4^{5}]pentadec-7-ene
(R)-(+)-Spiroimine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (6~{R})-7-methyl-1,4-dioxa-8-azadispiro[4.0.5^{6}.4^{5}]pentadec-7-ene

Formula

C13 H21 N O2

Formal charge

0

Molecular weight

223.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=NCCC[C]12CCCCC23OCCO3
SMILES OpenEye OEToolkits 2.0.7 CC1=NCCCC12CCCCC23OCCO3
Canonical SMILES CACTVS 3.385 CC1=NCCC[C@]12CCCCC23OCCO3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=NCCC[C@]12CCCCC23OCCO3

IUPAC InChI

InChI=1S/C13H21NO2/c1-11-12(6-4-8-14-11)5-2-3-7-13(12)15-9-10-16-13/h2-10H2,1H3/t12-/m1/s1

IUPAC InChI key

NFGZUBPFTHPCRY-GFCCVEGCSA-N
ILR

wwPDB Information

Atom count

37 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-01

Last modified at

2024-03-29

Status

Released

Obsoleted

Not Assigned