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Summary Geometry Related PDB entries

10H

Summary

Name:	1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one
Formula:	C16 H20 N2 O3 S
Formal charge:	0
Formula weight:	320.407 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one
OpenEye OEToolkits	1.7.6	1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3H-pyrrol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c2ccc(N1C=CCC1=O)cc2)N3C(C)CCCC3
InChI	InChI	1.03	InChI=1S/C16H20N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h4,7-11,13H,2-3,5-6,12H2,1H3/t13-/m1/s1
InChIKey	InChI	1.03	MCVNUKURBWEELF-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.370	C[C@@H]1CCCCN1[S](=O)(=O)c2ccc(cc2)N3C=CCC3=O
SMILES	CACTVS	3.370	C[CH]1CCCCN1[S](=O)(=O)c2ccc(cc2)N3C=CCC3=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H]1CCCCN1S(=O)(=O)c2ccc(cc2)N3C=CCC3=O
SMILES	OpenEye OEToolkits	1.7.6	CC1CCCCN1S(=O)(=O)c2ccc(cc2)N3C=CCC3=O

224931

數據於2024-09-11公開中

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