Chemical Components in the PDB

pdbe.org/chem
spacer

AH0 : Summary

Code

AH0

One-letter code

X

Molecule name

2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID

Synonyms

1,6-anhydro-N-acetylmuramic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-{[(1R,2S,3R,4R,5R)-4-(acetylamino)-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid (non-preferred name)
OpenEye OEToolkits 1.5.0 (2R)-2-[[(1R,2R,3R,4S,5R)-2-acetamido-4-hydroxy-7,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid

Formula

C11 H17 N O7

Formal charge

0

Molecular weight

275.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(OC2C(O)C1OC(OC1)C2NC(=O)C)C
SMILES CACTVS 3.341 C[CH](O[CH]1[CH](O)[CH]2CO[CH](O2)[CH]1NC(C)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)O)OC1C(C2OCC(C1O)O2)NC(=O)C
Canonical SMILES CACTVS 3.341 C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O)O2)NC(=O)C

IUPAC InChI

InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/t4-,6-,7-,8-,9-,11-/m1/s1

IUPAC InChI key

ZFEGYUMHFZOYIY-YVNCZSHWSA-N
AH0

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned