Chemical Components in the PDB

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5NF : Summary

Code

5NF

One-letter code

X

Molecule name

(3S,4S,5S,8S)-8-[(2S)-butan-2-yl]-3-methyl-3,4-bis(oxidanyl)-1-oxa-7,10-diazaspiro[4.5]decane-6,9-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{S},4~{S},5~{S},8~{S})-8-[(2~{S})-butan-2-yl]-3-methyl-3,4-bis(oxidanyl)-1-oxa-7,10-diazaspiro[4.5]decane-6,9-dione

Formula

C12 H20 N2 O5

Formal charge

0

Molecular weight

272.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH](C)[CH]1NC(=O)[C]2(NC1=O)OC[C](C)(O)[CH]2O
SMILES OpenEye OEToolkits 2.0.7 CCC(C)C1C(=O)NC2(C(C(CO2)(C)O)O)C(=O)N1
Canonical SMILES CACTVS 3.385 CC[C@H](C)[C@@H]1NC(=O)[C@@]2(NC1=O)OC[C@](C)(O)[C@@H]2O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@H](C)[C@H]1C(=O)N[C@]2([C@H]([C@@](CO2)(C)O)O)C(=O)N1

IUPAC InChI

InChI=1S/C12H20N2O5/c1-4-6(2)7-8(15)14-12(10(17)13-7)9(16)11(3,18)5-19-12/h6-7,9,16,18H,4-5H2,1-3H3,(H,13,17)(H,14,15)/t6-,7-,9-,11-,12-/m0/s1

IUPAC InChI key

AXTVENSNWFMLLA-USYUNJQESA-N
5NF

wwPDB Information

Atom count

39 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-23

Last modified at

2023-02-10

Status

Released

Obsoleted

Not Assigned