Chemical Components in the PDB

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7I7 : Summary

Code

7I7

One-letter code

X

Molecule name

N-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethyl]-3-sulfanyl-propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethyl]-3-sulfanyl-propanamide

Formula

C12 H24 N2 O5 S

Formal charge

0

Molecular weight

308.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 SCCC(=O)NCCOCCOCCOCCNC=O
SMILES OpenEye OEToolkits 2.0.7 C(CS)C(=O)NCCOCCOCCOCCNC=O
Canonical SMILES CACTVS 3.385 SCCC(=O)NCCOCCOCCOCCNC=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C(CS)C(=O)NCCOCCOCCOCCNC=O

IUPAC InChI

InChI=1S/C12H24N2O5S/c15-11-13-2-4-17-6-8-19-9-7-18-5-3-14-12(16)1-10-20/h11,20H,1-10H2,(H,13,15)(H,14,16)

IUPAC InChI key

QOVHNXIZZNSLDI-UHFFFAOYSA-N
7I7

wwPDB Information

Atom count

44 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-05

Last modified at

2022-07-08

Status

Released

Obsoleted

Not Assigned