A1AU6

N-[(2S)-3-hydroxy-1-{[(4S)-1-hydroxy-2-(hydroxymethyl)-6-methyl-3-oxoheptan-4-yl]amino}-1-oxopropan-2-yl]butanamide

Created:	2024-06-14
Last modified:	2025-04-30

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1 entries where A1AU6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	2
Bond Count	53
Aromatic Bond Count	0

2D diagram of A1AU6

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Chemical Component Summary
Name	N-[(2S)-3-hydroxy-1-{[(4S)-1-hydroxy-2-(hydroxymethyl)-6-methyl-3-oxoheptan-4-yl]amino}-1-oxopropan-2-yl]butanamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(2~{S})-1-[[(4~{S})-2-(hydroxymethyl)-6-methyl-1-oxidanyl-3-oxidanylidene-heptan-4-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]butanamide
Formula	C₁₆ H₃₀ N₂ O₆
Molecular Weight	346.419
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(CC(C)C)C(=O)C(CO)CO)C(NC(=O)CCC)CO
SMILES	CACTVS	3.385	CCCC(=O)N[CH](CO)C(=O)N[CH](CC(C)C)C(=O)C(CO)CO
SMILES	OpenEye OEToolkits	2.0.7	CCCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)C(CO)CO
Canonical SMILES	CACTVS	3.385	CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)C(CO)CO
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)C(CO)CO
InChI	InChI	1.06	InChI=1S/C16H30N2O6/c1-4-5-14(22)17-13(9-21)16(24)18-12(6-10(2)3)15(23)11(7-19)8-20/h10-13,19-21H,4-9H2,1-3H3,(H,17,22)(H,18,24)/t12-,13-/m0/s1
InChIKey	InChI	1.06	BLSDXMAVUOSXGC-STQMWFEESA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.