Chemical Components in the PDB

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NDZ : Summary

Code

NDZ

One-letter code

X

Molecule name

(2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid

Systematic names

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

Formula

C11 H17 N O8

Formal charge

0

Molecular weight

291.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CC2(OC1C(OCC(O)C1O)C2)C(=O)O
SMILES CACTVS 3.341 N[CH](C[C]1(C[CH]2OC[CH](O)[CH](O)[CH]2O1)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1C2C(C(C(CO2)O)O)OC1(CC(C(=O)O)N)C(=O)O
Canonical SMILES CACTVS 3.341 N[C@@H](C[C@@]1(C[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O1)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]2[C@@H]([C@@H]([C@@H](CO2)O)O)O[C@@]1(C[C@@H](C(=O)O)N)C(=O)O

IUPAC InChI

InChI=1S/C11H17NO8/c12-4(9(15)16)1-11(10(17)18)2-6-8(20-11)7(14)5(13)3-19-6/h4-8,13-14H,1-3,12H2,(H,15,16)(H,17,18)/t4-,5+,6+,7+,8-,11+/m0/s1

IUPAC InChI key

NRTJEXLNSCGBJU-FQYLSUDWSA-N
NDZ

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned