Chemical Components in the PDB

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3HE : Summary

Code

3HE

One-letter code

X

Molecule name

4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione
OpenEye OEToolkits 1.9.2 4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxidanylidene-cyclohexyl]-2-oxidanyl-ethyl]piperidine-2,6-dione

Formula

C15 H23 N O4

Formal charge

0

Molecular weight

281.347 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2NC(=O)CC(CC(O)C1C(=O)C(C)CC(C)C1)C2
SMILES CACTVS 3.385 C[CH]1C[CH](C)C(=O)[CH](C1)[CH](O)CC2CC(=O)NC(=O)C2
SMILES OpenEye OEToolkits 1.9.2 CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C
Canonical SMILES CACTVS 3.385 C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C

IUPAC InChI

InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1

IUPAC InChI key

YPHMISFOHDHNIV-FSZOTQKASA-N
3HE

wwPDB Information

Atom count

43 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-19

Last modified at

2014-10-17

Status

Released

Obsoleted

Not Assigned