Chemical Components in the PDB

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ALI : Summary

Code

ALI

One-letter code

X

Molecule name

METHYL N-ACETYL ALLOSAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
OpenEye OEToolkits 1.5.0 (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol

Formula

C8 H12 N2 O4

Formal charge

0

Molecular weight

200.192 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N1=C(\N=C)OC2C1C(O)C(O)C2CO
SMILES CACTVS 3.341 OC[CH]1[CH](O)[CH](O)[CH]2N=C(O[CH]12)N=C
SMILES OpenEye OEToolkits 1.5.0 C=NC1=NC2C(C(C(C2O1)CO)O)O
Canonical SMILES CACTVS 3.341 OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2N=C(O[C@@H]12)N=C
Canonical SMILES OpenEye OEToolkits 1.5.0 C=NC1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O

IUPAC InChI

InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5-,6-,7+/m1/s1

IUPAC InChI key

YJMIXNAZGREWGZ-GKHCUFPYSA-N
ALI

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-03-10

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned