9NF

DANSYL-L-PHENYLALANINE

Created:	2010-10-28
Last modified:	2011-06-04

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1 entries where 9NF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	17

2D diagram of 9NF

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Chemical Component Summary
Name	DANSYL-L-PHENYLALANINE
Systematic Name (OpenEye OEToolkits)	(2S)-2-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]-3-phenyl-propanoic acid
Formula	C₂₁ H₂₂ N₂ O₄ S
Molecular Weight	398.475
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc3ccccc3
SMILES	CACTVS	3.352	CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](Cc3ccccc3)C(O)=O
SMILES	OpenEye OEToolkits	1.6.1	CN(C)c1cccc2c1cccc2S(=O)(=O)NC(Cc3ccccc3)C(=O)O
Canonical SMILES	CACTVS	3.352	CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](Cc3ccccc3)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.6.1	CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)O
InChI	InChI	1.03	InChI=1S/C21H22N2O4S/c1-23(2)19-12-6-11-17-16(19)10-7-13-20(17)28(26,27)22-18(21(24)25)14-15-8-4-3-5-9-15/h3-13,18,22H,14H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKey	InChI	1.03	GPIOGTIFRDHWSB-SFHVURJKSA-N

Related Resource References

Resource Name	Reference
PubChem	13734199

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