28T

1-{4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl}-L-proline

Created:	2013-09-10
Last modified:	2014-03-12

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3 entries where 28T is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	2
Bond Count	40
Aromatic Bond Count	0

2D diagram of 28T

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Chemical Component Summary
Name	1-{4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl}-L-proline
Systematic Name (OpenEye OEToolkits)	(2S)-1-[4-oxidanylidene-4-[(2S)-pyrrolidin-2-yl]butanoyl]pyrrolidine-2-carboxylic acid
Formula	C₁₃ H₂₀ N₂ O₄
Molecular Weight	268.309
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1C(C(=O)O)CCC1)CCC(=O)C2NCCC2
SMILES	CACTVS	3.385	OC(=O)[CH]1CCCN1C(=O)CCC(=O)[CH]2CCCN2
SMILES	OpenEye OEToolkits	1.7.6	C1CC(NC1)C(=O)CCC(=O)N2CCCC2C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@@H]2CCCN2
Canonical SMILES	OpenEye OEToolkits	1.7.6	C1C[C@H](NC1)C(=O)CCC(=O)N2CCC[C@H]2C(=O)O
InChI	InChI	1.03	InChI=1S/C13H20N2O4/c16-11(9-3-1-7-14-9)5-6-12(17)15-8-2-4-10(15)13(18)19/h9-10,14H,1-8H2,(H,18,19)/t9-,10-/m0/s1
InChIKey	InChI	1.03	FCVBOVVXXBUFFZ-UWVGGRQHSA-N

Related Resource References

Resource Name	Reference
PubChem	73167569

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