Chemical Components in the PDB

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ISK : Summary

Code

ISK

One-letter code

X

Molecule name

2-acetamido-N-(3-bromanylprop-2-ynyl)ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-acetamido-~{N}-(3-bromanylprop-2-ynyl)ethanamide

Formula

C7 H9 Br N2 O2

Formal charge

0

Molecular weight

233.063 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)NCC(=O)NCC#CBr
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NCC(=O)NCC#CBr
Canonical SMILES CACTVS 3.385 CC(=O)NCC(=O)NCC#CBr
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)NCC(=O)NCC#CBr

IUPAC InChI

InChI=1S/C7H9BrN2O2/c1-6(11)10-5-7(12)9-4-2-3-8/h4-5H2,1H3,(H,9,12)(H,10,11)

IUPAC InChI key

VNYCHSVZFAMMQB-UHFFFAOYSA-N
ISK

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-11

Last modified at

2022-11-18

Status

Released

Obsoleted

Not Assigned