3HE

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

Created:	2014-08-19
Last modified:	2014-10-22

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22 entries where 3HE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	4
Bond Count	44
Aromatic Bond Count	0

2D diagram of 3HE

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Chemical Component Summary
Name	4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione
Systematic Name (OpenEye OEToolkits)	4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxidanylidene-cyclohexyl]-2-oxidanyl-ethyl]piperidine-2,6-dione
Formula	C₁₅ H₂₃ N O₄
Molecular Weight	281.347
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	YPHMISFOHDHNIV-FSZOTQKASA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL123292
PubChem	6197
ChEMBL	CHEMBL123292
ChEBI	CHEBI:27641
CCDC/CSD	CHEXIM10

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