2DJ

(2-{[(4-tert-butylphenyl)sulfonyl]carbamoyl}-5-methoxy-1H-indol-1-yl)acetic acid

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

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1 entries where 2DJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	16

2D diagram of 2DJ

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Chemical Component Summary
Name	(2-{[(4-tert-butylphenyl)sulfonyl]carbamoyl}-5-methoxy-1H-indol-1-yl)acetic acid
Systematic Name (OpenEye OEToolkits)	2-[2-[(4-tert-butylphenyl)sulfonylcarbamoyl]-5-methoxy-indol-1-yl]ethanoic acid
Formula	C₂₂ H₂₄ N₂ O₆ S
Molecular Weight	444.501
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1ccc(cc1)C(C)(C)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
SMILES	CACTVS	3.385	COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3)C(C)(C)C
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)c1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC
Canonical SMILES	CACTVS	3.385	COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3)C(C)(C)C
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)c1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC
InChI	InChI	1.03	InChI=1S/C22H24N2O6S/c1-22(2,3)15-5-8-17(9-6-15)31(28,29)23-21(27)19-12-14-11-16(30-4)7-10-18(14)24(19)13-20(25)26/h5-12H,13H2,1-4H3,(H,23,27)(H,25,26)
InChIKey	InChI	1.03	MOBCJUUCVPLZOG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	77003886

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.