A1JNN

[(2~{S},3~{S})-3-[2-[2,6-bis(chloranyl)phenyl]ethanoylamino]-4-oxidanylidene-butan-2-yl]sulfamic acid

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

Find Related PDB Entry
1 entries where A1JNN is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

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

2D diagram of A1JNN

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[(2~{S},3~{S})-3-[2-[2,6-bis(chloranyl)phenyl]ethanoylamino]-4-oxidanylidene-butan-2-yl]sulfamic acid
Systematic Name (OpenEye OEToolkits)	[(2~{S},3~{S})-3-[2-[2,6-bis(chloranyl)phenyl]ethanoylamino]-4-oxidanylidene-butan-2-yl]sulfamic acid
Formula	C₁₂ H₁₄ Cl₂ N₂ O₅ S
Molecular Weight	369.221
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](N[S](O)(=O)=O)[CH](NC(=O)Cc1c(Cl)cccc1Cl)C=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C(C=O)NC(=O)Cc1c(cccc1Cl)Cl)NS(=O)(=O)O
Canonical SMILES	CACTVS	3.385	C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)Cc1c(Cl)cccc1Cl)C=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]([C@@H](C=O)NC(=O)Cc1c(cccc1Cl)Cl)NS(=O)(=O)O
InChI	InChI	1.06	InChI=1S/C12H14Cl2N2O5S/c1-7(16-22(19,20)21)11(6-17)15-12(18)5-8-9(13)3-2-4-10(8)14/h2-4,6-7,11,16H,5H2,1H3,(H,15,18)(H,19,20,21)/t7-,11+/m0/s1
InChIKey	InChI	1.06	XCZHYYKMXAQGGY-WRWORJQWSA-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.