A1JNW

[(2~{S},3~{S})-3-[2-(3-hydroxyphenyl)ethanoylamino]-4-oxidanylidene-butan-2-yl]sulfamic acid

Created:	2025-08-26
Last modified:	2026-02-18

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	2
Bond Count	37
Aromatic Bond Count	6

2D diagram of A1JNW

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Chemical Component Summary
Name	[(2~{S},3~{S})-3-[2-(3-hydroxyphenyl)ethanoylamino]-4-oxidanylidene-butan-2-yl]sulfamic acid
Systematic Name (OpenEye OEToolkits)	[(2~{S},3~{S})-3-[2-(3-hydroxyphenyl)ethanoylamino]-4-oxidanylidene-butan-2-yl]sulfamic acid
Formula	C₁₂ H₁₆ N₂ O₆ S
Molecular Weight	316.33
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](N[S](O)(=O)=O)[CH](NC(=O)Cc1cccc(O)c1)C=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C(C=O)NC(=O)Cc1cccc(c1)O)NS(=O)(=O)O
Canonical SMILES	CACTVS	3.385	C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)Cc1cccc(O)c1)C=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]([C@@H](C=O)NC(=O)Cc1cccc(c1)O)NS(=O)(=O)O
InChI	InChI	1.06	InChI=1S/C12H16N2O6S/c1-8(14-21(18,19)20)11(7-15)13-12(17)6-9-3-2-4-10(16)5-9/h2-5,7-8,11,14,16H,6H2,1H3,(H,13,17)(H,18,19,20)/t8-,11+/m0/s1
InChIKey	InChI	1.06	BGKLUSZMZVNGOO-GZMMTYOYSA-N

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.