A1JNV

[(2~{S},3~{S})-3-[2-(4-nitrophenyl)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	1
Atom Count	38
Chiral Atom Count	2
Bond Count	38
Aromatic Bond Count	6

2D diagram of A1JNV

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Chemical Component Summary
Name	[(2~{S},3~{S})-3-[2-(4-nitrophenyl)ethanoylamino]-4-oxidanylidene-butan-2-yl]sulfamic acid
Systematic Name (OpenEye OEToolkits)	[(2~{S},3~{S})-3-[2-(4-nitrophenyl)ethanoylamino]-4-oxidanylidene-butan-2-yl]sulfamic acid
Formula	C₁₂ H₁₅ N₃ O₇ S
Molecular Weight	345.328
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](N[S](O)(=O)=O)[CH](NC(=O)Cc1ccc(cc1)[N+](=O)=O)C=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C(C=O)NC(=O)Cc1ccc(cc1)[N+](=O)=O)NS(=O)(=O)O
Canonical SMILES	CACTVS	3.385	C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)Cc1ccc(cc1)[N+](=O)=O)C=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]([C@@H](C=O)NC(=O)Cc1ccc(cc1)[N+](=O)=O)NS(=O)(=O)O
InChI	InChI	1.06	InChI=1S/C12H15N3O7S/c1-8(14-23(20,21)22)11(7-16)13-12(17)6-9-2-4-10(5-3-9)15(18)19/h2-5,7-8,11,14H,6H2,1H3,(H,13,17)(H,20,21,22)/q+1/t8-,11+/m0/s1
InChIKey	InChI	1.06	RBVFUHAZZVUETC-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.