E4S

5-{2-amino-1-[4-(morpholin-4-yl)phenyl]-1H-benzimidazol-6-yl}-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide

Created:	2017-12-04
Last modified:	2017-12-13

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1 entries where E4S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	0
Bond Count	73
Aromatic Bond Count	28

2D diagram of E4S

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Chemical Component Summary
Name	5-{2-amino-1-[4-(morpholin-4-yl)phenyl]-1H-benzimidazol-6-yl}-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide
Systematic Name (OpenEye OEToolkits)	5-[2-azanyl-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-~{N}-(2-fluorophenyl)-2-methoxy-pyridine-3-sulfonamide
Formula	C₂₉ H₂₇ F N₆ O₄ S
Molecular Weight	574.626
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc2c(S(Nc1c(cccc1)F)(=O)=O)cc(cn2)c3cc4c(cc3)nc(n4c5ccc(cc5)N6CCOCC6)N
SMILES	CACTVS	3.385	COc1ncc(cc1[S](=O)(=O)Nc2ccccc2F)c3ccc4nc(N)n(c5ccc(cc5)N6CCOCC6)c4c3
SMILES	OpenEye OEToolkits	2.0.6	COc1c(cc(cn1)c2ccc3c(c2)n(c(n3)N)c4ccc(cc4)N5CCOCC5)S(=O)(=O)Nc6ccccc6F
Canonical SMILES	CACTVS	3.385	COc1ncc(cc1[S](=O)(=O)Nc2ccccc2F)c3ccc4nc(N)n(c5ccc(cc5)N6CCOCC6)c4c3
Canonical SMILES	OpenEye OEToolkits	2.0.6	COc1c(cc(cn1)c2ccc3c(c2)n(c(n3)N)c4ccc(cc4)N5CCOCC5)S(=O)(=O)Nc6ccccc6F
InChI	InChI	1.03	InChI=1S/C29H27FN6O4S/c1-39-28-27(41(37,38)34-24-5-3-2-4-23(24)30)17-20(18-32-28)19-6-11-25-26(16-19)36(29(31)33-25)22-9-7-21(8-10-22)35-12-14-40-15-13-35/h2-11,16-18,34H,12-15H2,1H3,(H2,31,33)
InChIKey	InChI	1.03	AJOGHKUZDLYXKS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71116366

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.