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Summary Geometry Related PDB entries

R1F

Summary

Name:	S-[(1-oxyl-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
Formula:	C16 H22 N O3 S2
Formal charge:	0
Formula weight:	340.481 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	S-[(1-hydroxy-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
OpenEye OEToolkits	1.7.6	1-$l^{1}-oxidanyl-2,2,5,5-tetramethyl-3-(methylsulfonylsulfanylmethyl)-4-phenyl-pyrrole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	ON1C(C(=C(CSS(=O)(=O)C)C1(C)C)c2ccccc2)(C)C
InChI	InChI	1.03	InChI=1S/C16H23NO3S2/c1-15(2)13(11-21-22(5,19)20)14(16(3,4)17(15)18)12-9-7-6-8-10-12/h6-10,18H,11H2,1-5H3
InChIKey	InChI	1.03	ZXJJZPNUOZSZBU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC1(C)N([O])C(C)(C)C(=C1CS[S](C)(=O)=O)c2ccccc2
SMILES	CACTVS	3.370	CC1(C)N([O])C(C)(C)C(=C1CS[S](C)(=O)=O)c2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1(C(=C(C(N1[O])(C)C)c2ccccc2)CSS(=O)(=O)C)C
SMILES	OpenEye OEToolkits	1.7.6	CC1(C(=C(C(N1[O])(C)C)c2ccccc2)CSS(=O)(=O)C)C

223532

數據於2024-08-07公開中

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