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Summary Geometry Related PDB entries

FY9

Summary

Name:	(2R,3R)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one
Formula:	C26 H32 N2 O5 S
Formal charge:	0
Formula weight:	484.608 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{R},3~{R})-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C26H32N2O5S/c1-34(32,33)18-24(30)25(27)26(31)28-14-12-22(13-15-28)16-21-8-4-19(5-9-21)2-3-20-6-10-23(17-29)11-7-20/h4-11,22,24-25,29-30H,12-18,27H2,1H3/t24-,25+/m0/s1
InChIKey	InChI	1.03	RNBZGRMVKCFVJP-LOSJGSFVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)C[C@H](O)[C@@H](N)C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc3
SMILES	CACTVS	3.385	C[S](=O)(=O)C[CH](O)[CH](N)C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)C[C@@H]([C@H](C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(cc3)CO)N)O
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)CC(C(C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(cc3)CO)N)O

222624

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