Chemical Components in the PDB

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IDJ : Summary

Code

IDJ

One-letter code

X

Molecule name

(2R,3R,4R,5S)-3,4,5-trihydroxypiperidine-2-carboxylic acid

Synonyms

[2R,3R,4R,5S]-2-carboxy-3,4,5-trihydroxy-piperidine

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4R,5S)-3,4,5-trihydroxypiperidine-2-carboxylic acid
OpenEye OEToolkits 1.7.6 (2R,3R,4R,5S)-3,4,5-tris(oxidanyl)piperidine-2-carboxylic acid

Formula

C6 H11 N O5

Formal charge

0

Molecular weight

177.155 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1NCC(O)C(O)C1O
SMILES CACTVS 3.370 O[CH]1CN[CH]([CH](O)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C1C(C(C(C(N1)C(=O)O)O)O)O
Canonical SMILES CACTVS 3.370 O[C@H]1CN[C@H]([C@@H](O)[C@@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@@H]([C@H]([C@@H]([C@@H](N1)C(=O)O)O)O)O

IUPAC InChI

InChI=1S/C6H11NO5/c8-2-1-7-3(6(11)12)5(10)4(2)9/h2-5,7-10H,1H2,(H,11,12)/t2-,3+,4+,5+/m0/s1

IUPAC InChI key

ZHFMVVUVCALAMY-NRXMZTRTSA-N
IDJ

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-07

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned