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Summary Geometry Related PDB entries

WT0

Summary

Name:	(2R,3R,4R,5S)-1-[(3-{[3-bromo-5-(methanesulfonyl)anilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula:	C21 H27 Br N2 O6 S
Formal charge:	0
Formula weight:	515.418 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,3R,4R,5S)-1-[(3-{[3-bromo-5-(methanesulfonyl)anilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
OpenEye OEToolkits	2.0.7	(2~{R},3~{R},4~{R},5~{S})-1-[[3-[[(3-bromanyl-5-methylsulfonyl-phenyl)amino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CS(=O)(=O)c1cc(cc(Br)c1)NCc1cc(CN2CC(O)C(O)C(O)C2CO)ccc1
InChI	InChI	1.06	InChI=1S/C21H27BrN2O6S/c1-31(29,30)17-7-15(22)6-16(8-17)23-9-13-3-2-4-14(5-13)10-24-11-19(26)21(28)20(27)18(24)12-25/h2-8,18-21,23,25-28H,9-12H2,1H3/t18-,19+,20-,21-/m1/s1
InChIKey	InChI	1.06	MEVZWRPYGMTMRS-PLACYPQZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1cc(Br)cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)c1
SMILES	CACTVS	3.385	C[S](=O)(=O)c1cc(Br)cc(NCc2cccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)c2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1cc(cc(c1)Br)NCc2cccc(c2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1cc(cc(c1)Br)NCc2cccc(c2)CN3CC(C(C(C3CO)O)O)O

222415

PDB entries from 2024-07-10

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