GB2

(2R,3R,4S)-2-({[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL

Created:	2005-12-05
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where GB2 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	4
Bond Count	39
Aromatic Bond Count	6

2D diagram of GB2

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2R,3R,4S)-2-({[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S)-2-[[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]methyl]pyrrolidine-3,4-diol
Formula	C₁₃ H₂₀ N₂ O₃
Molecular Weight	252.309
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC1C(NCC1O)CNC(c2ccccc2)CO
SMILES	CACTVS	3.341	OC[CH](NC[CH]1NC[CH](O)[CH]1O)c2ccccc2
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C(CO)NCC2C(C(CN2)O)O
Canonical SMILES	CACTVS	3.341	OC[C@@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c2ccccc2
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)[C@@H](CO)NC[C@@H]2[C@H]([C@H](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

Related Resource References

Resource Name	Reference
PubChem	11414083
ChEMBL	CHEMBL189366
ChEBI	CHEBI:42697

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.