GB3

(2R,3R,4S,5R)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)-5-METHYLPYRROLIDINE-3,4-DIOL

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

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1 entries where GB3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	5
Bond Count	42
Aromatic Bond Count	6

2D diagram of GB3

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Chemical Component Summary
Name	(2R,3R,4S,5R)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)-5-METHYLPYRROLIDINE-3,4-DIOL
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]methyl]-5-methyl-pyrrolidine-3,4-diol
Formula	C₁₄ H₂₂ N₂ O₃
Molecular Weight	266.336
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC2C(NC(CNC(c1ccccc1)CO)C2O)C
SMILES	CACTVS	3.341	C[CH]1N[CH](CN[CH](CO)c2ccccc2)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.5.0	CC1C(C(C(N1)CNC(CO)c2ccccc2)O)O
Canonical SMILES	CACTVS	3.341	C[C@H]1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H]1[C@@H]([C@@H]([C@H](N1)CN[C@@H](CO)c2ccccc2)O)O
InChI	InChI	1.03	InChI=1S/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3/t9-,11-,12+,13+,14-/m1/s1
InChIKey	InChI	1.03	KHLOMLBNZUMIHX-QKGWFMCXSA-N

Related Resource References

Resource Name	Reference
PubChem	11963508
ChEBI	CHEBI:42683

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