4AR

amino({(4S)-4-amino-6-[(2,6-dimethylbenzoyl)oxy]-5-oxohexyl}amino)methaniminium

Created:	2013-01-09
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where 4AR is found in a polymer sequence

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	1
Atom Count	48
Chiral Atom Count	1
Bond Count	48
Aromatic Bond Count	6

2D diagram of 4AR

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	amino({(4S)-4-amino-6-[(2,6-dimethylbenzoyl)oxy]-5-oxohexyl}amino)methaniminium
Systematic Name (OpenEye OEToolkits)	[azanyl-[[(4S)-4-azanyl-6-(2,6-dimethylphenyl)carbonyloxy-5-oxidanylidene-hexyl]amino]methylidene]azanium
Formula	C₁₆ H₂₅ N₄ O₃
Molecular Weight	321.395
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC(=O)C(N)CCCNC(=[NH2+])\N)c1c(cccc1C)C
SMILES	CACTVS	3.370	Cc1cccc(C)c1C(=O)OCC(=O)[CH](N)CCCNC(N)=[NH2+]
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc(c1C(=O)OCC(=O)C(CCCNC(=[NH2+])N)N)C
Canonical SMILES	CACTVS	3.370	Cc1cccc(C)c1C(=O)OCC(=O)[C@@H](N)CCCNC(N)=[NH2+]
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc(c1C(=O)OCC(=O)[C@H](CCCNC(=[NH2+])N)N)C
InChI	InChI	1.03	InChI=1S/C16H24N4O3/c1-10-5-3-6-11(2)14(10)15(22)23-9-13(21)12(17)7-4-8-20-16(18)19/h3,5-6,12H,4,7-9,17H2,1-2H3,(H4,18,19,20)/p+1/t12-/m0/s1
InChIKey	InChI	1.03	KMOPGYJBSQTHQA-LBPRGKRZSA-O

Related Resource References

Resource Name	Reference
PubChem	137348222

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.