Chemical Components in the PDB

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CKX : Summary

Code

CKX

One-letter code

X

Molecule name

(2~{S},3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-2-propyl-piperidine-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S},3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-2-propyl-piperidine-3-carboxylic acid

Formula

C9 H17 N O4

Formal charge

0

Molecular weight

203.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC[CH]1NC[CH](O)[CH](O)[CH]1C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCC1C(C(C(CN1)O)O)C(=O)O
Canonical SMILES CACTVS 3.385 CCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC[C@H]1[C@@H]([C@H]([C@@H](CN1)O)O)C(=O)O

IUPAC InChI

InChI=1S/C9H17NO4/c1-2-3-5-7(9(13)14)8(12)6(11)4-10-5/h5-8,10-12H,2-4H2,1H3,(H,13,14)/t5-,6+,7-,8-/m0/s1

IUPAC InChI key

FBBVTGIVZAYALR-YWIQKCBGSA-N
CKX

wwPDB Information

Atom count

31 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-09

Last modified at

2020-06-05

Status

Released

Obsoleted

Not Assigned