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Summary Geometry Related PDB entries

GB7

Summary

Name:	(3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)-1-methylpyrrolidin-2-one
Formula:	C14 H20 N2 O4
Formal charge:	0
Formula weight:	280.32 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)-1-methylpyrrolidin-2-one
OpenEye OEToolkits	1.5.0	(3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]methyl]-1-methyl-pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2N(C)C(CNC(c1ccccc1)CO)C(O)C2O
SMILES_CANONICAL	CACTVS	3.341	CN1[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@@H](O)C1=O
SMILES	CACTVS	3.341	CN1[CH](CN[CH](CO)c2ccccc2)[CH](O)[CH](O)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1[C@@H]([C@H]([C@H](C1=O)O)O)CN[C@@H](CO)c2ccccc2
SMILES	OpenEye OEToolkits	1.5.0	CN1C(C(C(C1=O)O)O)CNC(CO)c2ccccc2
InChI	InChI	1.03	InChI=1S/C14H20N2O4/c1-16-11(12(18)13(19)14(16)20)7-15-10(8-17)9-5-3-2-4-6-9/h2-6,10-13,15,17-19H,7-8H2,1H3/t10-,11+,12+,13+/m0/s1
InChIKey	InChI	1.03	DNDCXXSXVWBCJF-UMSGYPCISA-N

223532

PDB entries from 2024-08-07

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