Chemical Components in the PDB

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8DX : Summary

Code

8DX

One-letter code

X

Molecule name

(2R,3aR,6S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-6-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3aR,6S,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid (non-preferred name)
OpenEye OEToolkits 1.5.0 (2R,3aR,6S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-6-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid

Formula

C11 H17 N O7

Formal charge

0

Molecular weight

275.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CC2(OC1C(OCC(O)C1)C2)C(=O)O
SMILES CACTVS 3.341 N[CH](C[C]1(C[CH]2OC[CH](O)C[CH]2O1)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1C(COC2C1OC(C2)(CC(C(=O)O)N)C(=O)O)O
Canonical SMILES CACTVS 3.341 N[C@@H](C[C@@]1(C[C@H]2OC[C@@H](O)C[C@H]2O1)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H](CO[C@H]2[C@@H]1O[C@@](C2)(C[C@@H](C(=O)O)N)C(=O)O)O

IUPAC InChI

InChI=1S/C11H17NO7/c12-6(9(14)15)2-11(10(16)17)3-8-7(19-11)1-5(13)4-18-8/h5-8,13H,1-4,12H2,(H,14,15)(H,16,17)/t5-,6-,7+,8+,11+/m0/s1

IUPAC InChI key

JVLNPAVKDNEYGY-NRURWVQNSA-N
8DX

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

2009-01-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned