A1A47

1-[(1R,6S,8R)-8lambda~4~-thia-7,9-diazatetracyclo[4.3.0.0~1,8~.0~6,8~]nona-2,4-diene-2-sulfonyl]-L-proline

Created:	2024-09-09
Last modified:	2025-06-11

Find Related PDB Entry
1 entries where A1A47 is found as a standalone ligand

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	33
Chiral Atom Count	1
Bond Count	35
Aromatic Bond Count	6

2D diagram of A1A47

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-[(1R,6S,8R)-8lambda~4~-thia-7,9-diazatetracyclo[4.3.0.0~1,8~.0~6,8~]nona-2,4-diene-2-sulfonyl]-L-proline
Systematic Name (OpenEye OEToolkits)	(2~{S})-1-(1,3-dihydro-2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylic acid
Formula	C₁₁ H₁₃ N₃ O₄ S₂
Molecular Weight	315.369
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)C1CCCN1S(=O)(=O)c1cccc2NSNc21
SMILES	CACTVS	3.385	OC(=O)[CH]1CCCN1[S](=O)(=O)c2cccc3NSNc23
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(c(c1)S(=O)(=O)N3CCCC3C(=O)O)NSN2
Canonical SMILES	CACTVS	3.385	OC(=O)[C@@H]1CCCN1[S](=O)(=O)c2cccc3NSNc23
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(c(c1)S(=O)(=O)N3CCC[C@H]3C(=O)O)NSN2
InChI	InChI	1.06	InChI=1S/C11H13N3O4S2/c15-11(16)8-4-2-6-14(8)20(17,18)9-5-1-3-7-10(9)13-19-12-7/h1,3,5,8,12-13H,2,4,6H2,(H,15,16)/t8-/m0/s1
InChIKey	InChI	1.06	ZIDRFWNFWXIGBM-QMMMGPOBSA-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.