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- ChemComp-GB3: (2R,3R,4S,5R)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)-5-M... -

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Basic information

EntryDatabase: PDB chemical components / ID: GB3
NameName: (2R,3R,4S,5R)-2-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)-5-methylpyrrolidine-3,4-diol

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Chemical information

Composition
Formula: C14H22N2O3 / Number of atoms: 41 / Formula weight: 266.336 / Formal charge: 0
Others

2f1b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GB3 / Model coordinates PDB-ID: 2F1B
History
Create componentDec 5, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / NMRShiftDB / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04OC2C(NC(CNC(c1ccccc1)CO)C2O)C
CACTVS 3.341C[CH]1N[CH](CN[CH](CO)c2ccccc2)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CC1C(C(C(N1)CNC(CO)c2ccccc2)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H]1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0C[C@@H]1[C@@H]([C@@H]([C@H](N1)CN[C@@H](CO)c2ccccc2)O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03KHLOMLBNZUMIHX-QKGWFMCXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R,4S,5R)-2-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)-5-methylpyrrolidine-3,4-diol
OpenEye OEToolkits 1.5.0(2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]methyl]-5-methyl-pyrrolidine-3,4-diol

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PDB entries

Showing all 1 items

PDB-2f1b:
GOLGI ALPHA-MANNOSIDASE II COMPLEX WITH (2R,3R,4S,5R)-2-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)-5-methylpyrrolidine-3,4-diol

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