K67

N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)

Created:	2015-06-04
Last modified:	2016-05-25

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1 entries where K67 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	0
Bond Count	73
Aromatic Bond Count	23

2D diagram of K67

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Chemical Component Summary
Name	N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)
Systematic Name (OpenEye OEToolkits)	4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxidanylidenepropyl)naphthalen-1-yl]benzenesulfonamide
Formula	C₂₉ H₃₀ N₂ O₇ S₂
Molecular Weight	582.688
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(Nc2c1ccccc1c(cc2CC(C)=O)NS(=O)(=O)c3ccc(cc3)OCC)c4ccc(cc4)OCC
SMILES	CACTVS	3.385	CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CC(C)=O)c(N[S](=O)(=O)c3ccc(OCC)cc3)c4ccccc24
SMILES	OpenEye OEToolkits	1.9.2	CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OCC)CC(=O)C
Canonical SMILES	CACTVS	3.385	CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CC(C)=O)c(N[S](=O)(=O)c3ccc(OCC)cc3)c4ccccc24
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OCC)CC(=O)C
InChI	InChI	1.03	InChI=1S/C29H30N2O7S2/c1-4-37-22-10-14-24(15-11-22)39(33,34)30-28-19-21(18-20(3)32)29(27-9-7-6-8-26(27)28)31-40(35,36)25-16-12-23(13-17-25)38-5-2/h6-17,19,30-31H,4-5,18H2,1-3H3
InChIKey	InChI	1.03	VUIVGOOWLHGDPZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	119057445
ChEMBL	CHEMBL3948237

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.