ISS

(2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal

Created:	2007-10-24
Last modified:	2024-09-27

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2 entries where ISS is found as a standalone ligand3 entries where ISS is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	22
Chiral Atom Count	0
Bond Count	21
Aromatic Bond Count	0

2D diagram of ISS

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Chemical Component Summary
Name	(2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal
Systematic Name (OpenEye OEToolkits)	(E)-3-[(4-hydroxy-2-oxo-butyl)amino]prop-2-enal
Formula	C₇ H₁₁ N O₃
Molecular Weight	157.167
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(CN/C=C/C=O)CCO
SMILES	CACTVS	3.341	OCCC(=O)CNC=CC=O
SMILES	OpenEye OEToolkits	1.5.0	C(CO)C(=O)CNC=CC=O
Canonical SMILES	CACTVS	3.341	OCCC(=O)CN/C=C/C=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C(CO)C(=O)CN\C=C\C=O
InChI	InChI	1.03	InChI=1S/C7H11NO3/c9-4-1-3-8-6-7(11)2-5-10/h1,3-4,8,10H,2,5-6H2/b3-1+
InChIKey	InChI	1.03	WWFGWBHKRFILGQ-HNQUOIGGSA-N

Related Resource References

Resource Name	Reference
PubChem	444594

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