Chemical Components in the PDB

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482 : Summary

Code

482

One-letter code

X

Molecule name

3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide
OpenEye OEToolkits 1.9.2 3-oxidanylidene-N-[(3S)-2-oxidanylideneoxolan-3-yl]hexanamide

Formula

C10 H15 N O4

Formal charge

0

Molecular weight

213.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1OCCC1NC(=O)CC(=O)CCC
SMILES CACTVS 3.385 CCCC(=O)CC(=O)N[CH]1CCOC1=O
SMILES OpenEye OEToolkits 1.9.2 CCCC(=O)CC(=O)NC1CCOC1=O
Canonical SMILES CACTVS 3.385 CCCC(=O)CC(=O)N[C@H]1CCOC1=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCC(=O)CC(=O)N[C@H]1CCOC1=O

IUPAC InChI

InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1

IUPAC InChI key

YRYOXRMDHALAFL-QMMMGPOBSA-N
482

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

2015-02-11

Last modified at

2015-04-03

Status

Released

Obsoleted

Not Assigned