FD3

N-ALPHA-(2-NAPHTHYLSULFONYL)-3-AMIDINO-L-PHENYLALANINE PIPERAZIDE

Created:	2001-10-19
Last modified:	2011-06-04

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1 entries where FD3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	1
Bond Count	63
Aromatic Bond Count	17

2D diagram of FD3

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Chemical Component Summary
Name	N-ALPHA-(2-NAPHTHYLSULFONYL)-3-AMIDINO-L-PHENYLALANINE PIPERAZIDE
Systematic Name (OpenEye OEToolkits)	3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-piperazin-1-yl-propyl]benzenecarboximidamide
Formula	C₂₄ H₂₇ N₅ O₃ S
Molecular Weight	465.568
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N1CCNCC1)C(NS(=O)(=O)c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4
SMILES	CACTVS	3.341	NC(=N)c1cccc(C[CH](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCNCC4)c1
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C(c1cccc(c1)CC(C(=O)N2CCNCC2)NS(=O)(=O)c3ccc4ccccc4c3)N
Canonical SMILES	CACTVS	3.341	NC(=N)c1cccc(C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCNCC4)c1
Canonical SMILES	OpenEye OEToolkits	1.5.0	[H]/N=C(/c1cccc(c1)C[C@@H](C(=O)N2CCNCC2)NS(=O)(=O)c3ccc4ccccc4c3)\N
InChI	InChI	1.03	InChI=1S/C24H27N5O3S/c25-23(26)20-7-3-4-17(14-20)15-22(24(30)29-12-10-27-11-13-29)28-33(31,32)21-9-8-18-5-1-2-6-19(18)16-21/h1-9,14,16,22,27-28H,10-13,15H2,(H3,25,26)/t22-/m0/s1
InChIKey	InChI	1.03	ZVDMTWWOKZXJOE-QFIPXVFZSA-N

Related Resource References

Resource Name	Reference
PubChem	446606
ChEMBL	CHEMBL1161244

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.