2DW

{5-methoxy-2-[(naphthalen-2-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid

Created:	2013-09-25
Last modified:	2014-08-27

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1 entries where 2DW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	21

2D diagram of 2DW

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Chemical Component Summary
Name	{5-methoxy-2-[(naphthalen-2-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid
Systematic Name (OpenEye OEToolkits)	2-[5-methoxy-2-(naphthalen-2-ylsulfonylcarbamoyl)indol-1-yl]ethanoic acid
Formula	C₂₂ H₁₈ N₂ O₆ S
Molecular Weight	438.453
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c2cc1ccccc1cc2)NC(=O)c4cc3cc(OC)ccc3n4CC(=O)O
SMILES	CACTVS	3.385	COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc4ccccc4c3
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)c3ccc4ccccc4c3
Canonical SMILES	CACTVS	3.385	COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc4ccccc4c3
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)c3ccc4ccccc4c3
InChI	InChI	1.03	InChI=1S/C22H18N2O6S/c1-30-17-7-9-19-16(10-17)12-20(24(19)13-21(25)26)22(27)23-31(28,29)18-8-6-14-4-2-3-5-15(14)11-18/h2-12H,13H2,1H3,(H,23,27)(H,25,26)
InChIKey	InChI	1.03	VASHUENQUNBZFK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	77003892

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.