Chemical Components in the PDB

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CKU : Summary

Code

CKU

One-letter code

X

Molecule name

(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-1-propyl-piperidine-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-1-propyl-piperidine-3-carboxylic acid

Formula

C9 H17 N O4

Formal charge

0

Molecular weight

203.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCN1C[CH](O)[CH](O)[CH](C1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCN1CC(C(C(C1)O)O)C(=O)O
Canonical SMILES CACTVS 3.385 CCCN1C[C@@H](O)[C@H](O)[C@H](C1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCN1C[C@@H]([C@H]([C@@H](C1)O)O)C(=O)O

IUPAC InChI

InChI=1S/C9H17NO4/c1-2-3-10-4-6(9(13)14)8(12)7(11)5-10/h6-8,11-12H,2-5H2,1H3,(H,13,14)/t6-,7+,8+/m0/s1

IUPAC InChI key

RNWXBQBXRPVHBZ-XLPZGREQSA-N
CKU

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