Chemical Components in the PDB

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G28 : Summary

Code

G28

One-letter code

X

Molecule name

5-N-acetyl-4-amino-6-diethyl carboxamide-4,5-dihydro-2H-pyran-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4S)-3-(acetylamino)-4-amino-2-(diethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (non-preferred name)
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{S})-3-acetamido-4-azanyl-2-(diethylcarbamoyl)-3,4-dihydro-2~{H}-pyran-6-carboxylic acid

Formula

C13 H21 N3 O5

Formal charge

0

Molecular weight

299.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(O)(=O)C1=CC(C(NC(=O)C)C(O1)C(=O)N(CC)CC)N
SMILES CACTVS 3.385 CCN(CC)C(=O)[CH]1OC(=C[CH](N)[CH]1NC(C)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCN(CC)C(=O)C1C(C(C=C(O1)C(=O)O)N)NC(=O)C
Canonical SMILES CACTVS 3.385 CCN(CC)C(=O)[C@@H]1OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN(CC)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N)NC(=O)C

IUPAC InChI

InChI=1S/C13H21N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h6,8,10-11H,4-5,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,11+/m0/s1

IUPAC InChI key

YQUCNOUQEZHVSC-JMJZKYOTSA-N
G28

wwPDB Information

Atom count

42 (21 without Hydrogen)

Polymer type

Saccharide

Type description

L-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned