E0C

5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide

Created:	2015-09-29
Last modified:	2016-01-13

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1 entries where E0C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	17

2D diagram of E0C

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Chemical Component Summary
Name	5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide
Systematic Name (OpenEye OEToolkits)	5-bromanyl-N-(1-ethyl-2-oxidanylidene-benzo[cd]indol-6-yl)-2-methoxy-benzenesulfonamide
Formula	C₂₀ H₁₇ Br N₂ O₄ S
Molecular Weight	461.329
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCN2C(=O)c1c3c(ccc1)c(ccc23)NS(=O)(=O)c4cc(Br)ccc4OC
SMILES	CACTVS	3.385	CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4cc(Br)ccc4OC)ccc1c23
SMILES	OpenEye OEToolkits	1.9.2	CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4cc(ccc4OC)Br
Canonical SMILES	CACTVS	3.385	CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4cc(Br)ccc4OC)ccc1c23
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4cc(ccc4OC)Br
InChI	InChI	1.03	InChI=1S/C20H17BrN2O4S/c1-3-23-16-9-8-15(13-5-4-6-14(19(13)16)20(23)24)22-28(25,26)18-11-12(21)7-10-17(18)27-2/h4-11,22H,3H2,1-2H3
InChIKey	InChI	1.03	JTOXINSTQFVILZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3780429
PubChem	105539860
ChEMBL	CHEMBL3780429

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.