A1JNU

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

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

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1 entries where A1JNU is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	2
Bond Count	36
Aromatic Bond Count	6

2D diagram of A1JNU

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Chemical Component Summary
Name	[(2~{S},3~{S})-4-oxidanylidene-3-(2-phenylethanoylamino)butan-2-yl]sulfamic acid
Systematic Name (OpenEye OEToolkits)	[(2~{S},3~{S})-4-oxidanylidene-3-(2-phenylethanoylamino)butan-2-yl]sulfamic acid
Formula	C₁₂ H₁₆ N₂ O₅ S
Molecular Weight	300.331
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](N[S](O)(=O)=O)[CH](NC(=O)Cc1ccccc1)C=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C(C=O)NC(=O)Cc1ccccc1)NS(=O)(=O)O
Canonical SMILES	CACTVS	3.385	C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)Cc1ccccc1)C=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]([C@@H](C=O)NC(=O)Cc1ccccc1)NS(=O)(=O)O
InChI	InChI	1.06	InChI=1S/C12H16N2O5S/c1-9(14-20(17,18)19)11(8-15)13-12(16)7-10-5-3-2-4-6-10/h2-6,8-9,11,14H,7H2,1H3,(H,13,16)(H,17,18,19)/t9-,11+/m0/s1
InChIKey	InChI	1.06	MXOSDGDTFWBXRG-GXSJLCMTSA-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.