3I4

(2S)-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]ethanoylamino]propanamide

Created:	2021-06-25
Last modified:	2023-01-18

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	1
Bond Count	41
Aromatic Bond Count	6

2D diagram of 3I4

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Chemical Component Summary
Name	(2S)-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]ethanoylamino]propanamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]ethanoylamino]propanamide
Formula	C₁₂ H₁₈ N₄ O₆ S
Molecular Weight	346.36
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NC(=O)[CH](CO)NC(=O)CNOCc1ccc(cc1)[S](N)(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CONCC(=O)NC(CO)C(=O)N)S(=O)(=O)N
Canonical SMILES	CACTVS	3.385	NC(=O)[C@H](CO)NC(=O)CNOCc1ccc(cc1)[S](N)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CONCC(=O)N[C@@H](CO)C(=O)N)S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C12H18N4O6S/c13-12(19)10(6-17)16-11(18)5-15-22-7-8-1-3-9(4-2-8)23(14,20)21/h1-4,10,15,17H,5-7H2,(H2,13,19)(H,16,18)(H2,14,20,21)/t10-/m0/s1
InChIKey	InChI	1.03	HDEXNCBCWPNBNC-JTQLQIEISA-N

Related Resource References

Resource Name	Reference
PubChem	166513876

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.