Chemical Components in the PDB

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AXP : Summary

Code

AXP

One-letter code

X

Molecule name

(1S)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S)-4-(acetylamino)-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol
OpenEye OEToolkits 1.5.0 [(2S,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]phosphonic acid

Formula

C10 H20 N O9 P

Formal charge

0

Molecular weight

329.241 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)C1OC(C(NC(=O)C)C(O)C1)C(O)C(O)CO
SMILES CACTVS 3.341 CC(=O)N[CH]1[CH](O)C[CH](O[CH]1[CH](O)[CH](O)CO)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1C(CC(OC1C(C(CO)O)O)P(=O)(O)O)O
Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H]1[C@@H](O)C[C@@H](O[C@H]1[C@H](O)[C@H](O)CO)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H]1[C@H](C[C@@H](O[C@H]1[C@@H]([C@@H](CO)O)O)P(=O)(O)O)O

IUPAC InChI

InChI=1S/C10H20NO9P/c1-4(13)11-8-5(14)2-7(21(17,18)19)20-10(8)9(16)6(15)3-12/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)(H2,17,18,19)/t5-,6+,7-,8+,9+,10+/m0/s1

IUPAC InChI key

QITAGYVZDNZULE-HDBWYCHPSA-N
AXP

wwPDB Information

Atom count

41 (21 without Hydrogen)

Polymer type

Saccharide

Type description

D-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