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- ChemComp-LR1: (1R,2S,3S,4R,5R)-4-[(4-bromophenyl)methylamino]-5-(hydroxymethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: LR1
NameName: (1R,2S,3S,4R,5R)-4-[(4-bromophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2,3-triol

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Chemical information

Composition
Formula: C13H18BrNO4 / Number of atoms: 37 / Formula weight: 332.19 / Formal charge: 0
Others

3zj8

Type: non-polymer / PDB classification: HETAIN / Three letter code: LR1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZJ8
History
Create componentJan 17, 2013
Initial releaseFeb 5, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / Brenda / 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 12.01Brc1ccc(cc1)CNC2C(C(O)C(O)C2O)CO
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)[CH]1NCc2ccc(Br)cc2
OpenEye OEToolkits 1.9.2c1cc(ccc1CNC2C(C(C(C2O)O)O)CO)Br

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SMILES CANONICAL

CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NCc2ccc(Br)cc2
OpenEye OEToolkits 1.9.2c1cc(ccc1CN[C@@H]2[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)Br

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InChI

InChI 1.03InChI=1S/C13H18BrNO4/c14-8-3-1-7(2-4-8)5-15-10-9(6-16)11(17)13(19)12(10)18/h1-4,9-13,15-19H,5-6H2/t9-,10+,11+,12-,13-/m0/s1

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InChIKey

InChI 1.03BSQKACVWQISROJ-QWQWKMKNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,3S,4R,5R)-4-[(4-bromobenzyl)amino]-5-(hydroxymethyl)cyclopentane-1,2,3-triol
OpenEye OEToolkits 1.9.2(1R,2S,3S,4R,5R)-4-[(4-bromophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2,3-triol

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PDB entries

Showing all 1 items

PDB-3zj8:
Crystal structure of strictosidine glucosidase in complex with inhibitor-2

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