9DN

DANSYL-L-ASPARAGINE

Created:	2010-10-28
Last modified:	2019-05-07

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2 entries where 9DN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	45
Aromatic Bond Count	11

2D diagram of 9DN

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Chemical Component Summary
Name	DANSYL-L-ASPARAGINE
Systematic Name (OpenEye OEToolkits)	(2S)-4-amino-2-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]-4-oxo-butanoic acid
Formula	C₁₆ H₁₉ N₃ O₅ S
Molecular Weight	365.404
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N)CC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
SMILES	CACTVS	3.352	CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CC(N)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.6.1	CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CC(=O)N)C(=O)O
Canonical SMILES	CACTVS	3.352	CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CC(N)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.6.1	CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CC(=O)N)C(=O)O
InChI	InChI	1.03	InChI=1S/C16H19N3O5S/c1-19(2)13-7-3-6-11-10(13)5-4-8-14(11)25(23,24)18-12(16(21)22)9-15(17)20/h3-8,12,18H,9H2,1-2H3,(H2,17,20)(H,21,22)/t12-/m0/s1
InChIKey	InChI	1.03	LRBOEWHGZIFPKV-LBPRGKRZSA-N

Related Resource References

Resource Name	Reference
PubChem	11417217

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.