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Summary Geometry Related PDB entries

GB2

Summary

Name:	(2R,3R,4S)-2-({[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL
Formula:	C13 H20 N2 O3
Formal charge:	0
Formula weight:	252.309 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R,3R,4S)-2-({[(1S)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol
OpenEye OEToolkits	1.5.0	(2R,3R,4S)-2-[[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]methyl]pyrrolidine-3,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC1C(NCC1O)CNC(c2ccccc2)CO
SMILES_CANONICAL	CACTVS	3.341	OC[C@@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c2ccccc2
SMILES	CACTVS	3.341	OC[CH](NC[CH]1NC[CH](O)[CH]1O)c2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)[C@@H](CO)NC[C@@H]2[C@H]([C@H](CN2)O)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C(CO)NCC2C(C(CN2)O)O
InChI	InChI	1.03	InChI=1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11-,12+,13-/m1/s1
InChIKey	InChI	1.03	OGMKEJTXCCFISS-FVCCEPFGSA-N

224004

PDB entries from 2024-08-21

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