Chemical Components in the PDB

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IRY : Summary

Code

IRY

One-letter code

X

Molecule name

[(2~{S})-2,3-bis(oxidanyl)propyl] 8-hexylselanyloctanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{S})-2,3-bis(oxidanyl)propyl] 8-hexylselanyloctanoate

Formula

C17 H34 O4 Se

Formal charge

0

Molecular weight

381.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCC[Se]CCCCCCCC(=O)OC[CH](O)CO
SMILES OpenEye OEToolkits 2.0.7 CCCCCC[Se]CCCCCCCC(=O)OCC(CO)O
Canonical SMILES CACTVS 3.385 CCCCCC[Se]CCCCCCCC(=O)OC[C@@H](O)CO
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCC[Se]CCCCCCCC(=O)OC[C@H](CO)O

IUPAC InChI

InChI=1S/C17H34O4Se/c1-2-3-4-9-12-22-13-10-7-5-6-8-11-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3/t16-/m0/s1

IUPAC InChI key

NDMGORYXSUYATF-INIZCTEOSA-N
IRY

wwPDB Information

Atom count

56 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-03

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned