OE2

PSAMMAPLIN C

Created:	2015-06-26
Last modified:	2016-05-25

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3 entries where OE2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	6

2D diagram of OE2

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Chemical Component Summary
Name	PSAMMAPLIN C
Systematic Name (OpenEye OEToolkits)	(2E)-3-(3-bromanyl-4-oxidanyl-phenyl)-2-hydroxyimino-N-(2-sulfamoylethyl)propanamide
Formula	C₁₁ H₁₄ Br N₃ O₅ S
Molecular Weight	380.215
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	N[S](=O)(=O)CCNC(=O)C(Cc1ccc(O)c(Br)c1)=NO
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1CC(=NO)C(=O)NCCS(=O)(=O)N)Br)O
Canonical SMILES	CACTVS	3.385	N[S](=O)(=O)CCNC(=O)\C(Cc1ccc(O)c(Br)c1)=N\O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1C/C(=N\O)/C(=O)NCCS(=O)(=O)N)Br)O
InChI	InChI	1.03	InChI=1S/C11H14BrN3O5S/c12-8-5-7(1-2-10(8)16)6-9(15-18)11(17)14-3-4-21(13,19)20/h1-2,5,16,18H,3-4,6H2,(H,14,17)(H2,13,19,20)/b15-9+
InChIKey	InChI	1.03	LZIKVOPNIDEBQJ-OQLLNIDSSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3586274
PubChem	21726402
ChEMBL	CHEMBL3586274

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.