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- ChemComp-71I: (3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-(butylamino)-5-(hydroxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 71I
NameName: (3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-(butylamino)-5-(hydroxymethyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d]
Synonyms: Butylaminothiazoline

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Chemical information

Composition
Formula: C11H20N2O4S / Number of atoms: 38 / Formula weight: 276.353 / Formal charge: 0
Others

5fl0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 71I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FL0
History
Create componentOct 21, 2015
Initial releaseAug 31, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCCCNC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
OpenEye OEToolkits 1.7.6CCCCNC1=NC2C(C(C(OC2S1)CO)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
OpenEye OEToolkits 1.7.6CCCCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O

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InChI

InChI 1.03InChI=1S/C11H20N2O4S/c1-2-3-4-12-11-13-7-9(16)8(15)6(5-14)17-10(7)18-11/h6-10,14-16H,2-5H2,1H3,(H,12,13)/t6-,7-,8-,9-,10-/m1/s1

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InChIKey

InChI 1.03KFNMCGAJIQGULW-VVULQXIFSA-N

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PDB entries

Showing all 1 items

PDB-5fl0:
Structure of a hydrolase with an inhibitor

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