PTS

(4S-TRANS)-4-(AMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO (2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE

Created:	1999-07-08
Last modified:	2011-06-04

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1 entries where PTS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	2
Bond Count	30
Aromatic Bond Count	5

2D diagram of PTS

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Chemical Component Summary
Name	(4S-TRANS)-4-(AMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO (2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
Systematic Name (OpenEye OEToolkits)	(4S,6S)-4-amino-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonamide
Formula	C₈ H₁₂ N₂ O₄ S₃
Molecular Weight	296.387
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1sc2c(c1)C(N)CC(C)S2(=O)=O)N
SMILES	CACTVS	3.341	C[CH]1C[CH](N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC1CC(c2cc(sc2S1(=O)=O)S(=O)(=O)N)N
Canonical SMILES	CACTVS	3.341	C[C@H]1C[C@H](N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H]1C[C@@H](c2cc(sc2S1(=O)=O)S(=O)(=O)N)N
InChI	InChI	1.03	InChI=1S/C8H12N2O4S3/c1-4-2-6(9)5-3-7(17(10,13)14)15-8(5)16(4,11)12/h3-4,6H,2,9H2,1H3,(H2,10,13,14)/t4-,6-/m0/s1
InChIKey	InChI	1.03	HVURBRAECUMAHY-NJGYIYPDSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL475
PubChem	3074858
ChEMBL	CHEMBL475

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