A1JNR

[(2~{S},3~{S})-3-[[(2~{R})-2-methoxy-2-phenyl-ethanoyl]amino]-4-oxidanylidene-butan-2-yl]sulfamic acid

Created:	2025-08-22
Last modified:	2026-02-18

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1 entries where A1JNR is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	3
Bond Count	40
Aromatic Bond Count	6

2D diagram of A1JNR

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Chemical Component Summary
Name	[(2~{S},3~{S})-3-[[(2~{R})-2-methoxy-2-phenyl-ethanoyl]amino]-4-oxidanylidene-butan-2-yl]sulfamic acid
Systematic Name (OpenEye OEToolkits)	[(2~{S},3~{S})-3-[[(2~{R})-2-methoxy-2-phenyl-ethanoyl]amino]-4-oxidanylidene-butan-2-yl]sulfamic acid
Formula	C₁₃ H₁₈ N₂ O₆ S
Molecular Weight	330.357
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CO[CH](C(=O)N[CH](C=O)[CH](C)N[S](O)(=O)=O)c1ccccc1
SMILES	OpenEye OEToolkits	2.0.7	CC(C(C=O)NC(=O)C(c1ccccc1)OC)NS(=O)(=O)O
Canonical SMILES	CACTVS	3.385	CO[C@@H](C(=O)N[C@H](C=O)[C@H](C)N[S](O)(=O)=O)c1ccccc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]([C@@H](C=O)NC(=O)[C@@H](c1ccccc1)OC)NS(=O)(=O)O
InChI	InChI	1.06	InChI=1S/C13H18N2O6S/c1-9(15-22(18,19)20)11(8-16)14-13(17)12(21-2)10-6-4-3-5-7-10/h3-9,11-12,15H,1-2H3,(H,14,17)(H,18,19,20)/t9-,11+,12+/m0/s1
InChIKey	InChI	1.06	WRDCCGAGZXRUEI-MVWJERBFSA-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.