2DZ

[5-methoxy-2-({[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid

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

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1 entries where 2DZ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	16

2D diagram of 2DZ

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Chemical Component Summary
Name	[5-methoxy-2-({[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
Systematic Name (OpenEye OEToolkits)	2-[5-methoxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylcarbamoyl]indol-1-yl]ethanoic acid
Formula	C₁₉ H₁₄ F₃ N₃ O₈ S
Molecular Weight	501.39
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccc(c([N+]([O-])=O)c1)S(=O)(=O)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[N+]([O-])=O)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)c3ccc(cc3[N+](=O)[O-])C(F)(F)F
Canonical SMILES	CACTVS	3.385	COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3[N+]([O-])=O)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)c3ccc(cc3[N+](=O)[O-])C(F)(F)F
InChI	InChI	1.03	InChI=1S/C19H14F3N3O8S/c1-33-12-3-4-13-10(6-12)7-15(24(13)9-17(26)27)18(28)23-34(31,32)16-5-2-11(19(20,21)22)8-14(16)25(29)30/h2-8H,9H2,1H3,(H,23,28)(H,26,27)
InChIKey	InChI	1.03	PCVZSEOYPYERFT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	77003893

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.