E90

4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide

Created:	2011-06-10
Last modified:	2011-06-10

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1 entries where E90 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	12

2D diagram of E90

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Chemical Component Summary
Name	4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	4-(2-pyrimidin-2-ylsulfanylethanoyl)benzenesulfonamide
Formula	C₁₂ H₁₁ N₃ O₃ S₂
Molecular Weight	309.364
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c2ccc(C(=O)CSc1ncccn1)cc2
SMILES	CACTVS	3.370	N[S](=O)(=O)c1ccc(cc1)C(=O)CSc2ncccn2
SMILES	OpenEye OEToolkits	1.7.2	c1cnc(nc1)SCC(=O)c2ccc(cc2)S(=O)(=O)N
Canonical SMILES	CACTVS	3.370	N[S](=O)(=O)c1ccc(cc1)C(=O)CSc2ncccn2
Canonical SMILES	OpenEye OEToolkits	1.7.2	c1cnc(nc1)SCC(=O)c2ccc(cc2)S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-2-9(3-5-10)11(16)8-19-12-14-6-1-7-15-12/h1-7H,8H2,(H2,13,17,18)
InChIKey	InChI	1.03	GQFCFNQXNFZIFC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2011156
PubChem	56932123
ChEMBL	CHEMBL2011156

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.