A1AXI

(3S)-4-({(1S)-2-[(8-aminooctyl)amino]-1-cyclobutyl-2-oxoethyl}amino)-3-hydroxy-4-oxobutanoic acid

Created:	2024-07-11
Last modified:	2025-03-26

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3 entries where A1AXI is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	2
Bond Count	59
Aromatic Bond Count	0

2D diagram of A1AXI

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Chemical Component Summary
Name	(3S)-4-({(1S)-2-[(8-aminooctyl)amino]-1-cyclobutyl-2-oxoethyl}amino)-3-hydroxy-4-oxobutanoic acid
Systematic Name (OpenEye OEToolkits)	(3~{S})-4-[[(1~{S})-2-(8-azanyloctylamino)-1-cyclobutyl-2-oxidanylidene-ethyl]amino]-3-oxidanyl-4-oxidanylidene-butanoic acid
Formula	C₁₈ H₃₃ N₃ O₅
Molecular Weight	371.472
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C(=O)NCCCCCCCCN)C1CCC1)C(O)CC(=O)O
SMILES	CACTVS	3.385	NCCCCCCCCNC(=O)[CH](NC(=O)[CH](O)CC(O)=O)C1CCC1
SMILES	OpenEye OEToolkits	2.0.7	C1CC(C1)C(C(=O)NCCCCCCCCN)NC(=O)C(CC(=O)O)O
Canonical SMILES	CACTVS	3.385	NCCCCCCCCNC(=O)[C@@H](NC(=O)[C@@H](O)CC(O)=O)C1CCC1
Canonical SMILES	OpenEye OEToolkits	2.0.7	C1CC(C1)[C@@H](C(=O)NCCCCCCCCN)NC(=O)[C@H](CC(=O)O)O
InChI	InChI	1.06	InChI=1S/C18H33N3O5/c19-10-5-3-1-2-4-6-11-20-18(26)16(13-8-7-9-13)21-17(25)14(22)12-15(23)24/h13-14,16,22H,1-12,19H2,(H,20,26)(H,21,25)(H,23,24)/t14-,16-/m0/s1
InChIKey	InChI	1.06	DGPBSMLADVAZDL-HOCLYGCPSA-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.