Chemical Components in the PDB

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22N : Summary

Code

22N

One-letter code

X

Molecule name

(3R,4S,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid

Synonyms

stereomutated oseltamivir carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,4S,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
OpenEye OEToolkits 1.7.6 (3R,4S,5S)-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid

Formula

C14 H24 N2 O4

Formal charge

0

Molecular weight

284.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1=CC(OC(CC)CC)C(NC(=O)C)C(N)C1
SMILES CACTVS 3.385 CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)O
Canonical SMILES CACTVS 3.385 CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@@H]1NC(C)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@@H]1NC(=O)C)N)C(=O)O

IUPAC InChI

InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13-/m0/s1

IUPAC InChI key

NENPYTRHICXVCS-XQQFMLRXSA-N
22N

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

2013-08-23

Last modified at

2014-02-07

Status

Released

Obsoleted

Not Assigned