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- ChemComp-GB1: (2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLI... -

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Basic information

EntryDatabase: PDB chemical components / ID: GB1
NameName: (2R,3R,4S)-2-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol

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Chemical information

Composition
Formula: C13H20N2O3 / Number of atoms: 38 / Formula weight: 252.309 / Formal charge: 0
Others

2f18

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GB1 / Model coordinates PDB-ID: 2F18
History
Create componentDec 1, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04OC1C(NCC1O)CNC(c2ccccc2)CO
CACTVS 3.341OC[CH](NC[CH]1NC[CH](O)[CH]1O)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(CO)NCC2C(C(CN2)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@H](CO)NC[C@@H]2[C@H]([C@H](CN2)O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03OGMKEJTXCCFISS-MROQNXINSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2f18:
GOLGI ALPHA-MANNOSIDASE II complex with (2R,3R,4S)-2-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol

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