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- ChemComp-DV1: (3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-(prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: DV1
NameName: (3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]thiazole-6,7-diol
Synonyms: Propyleneaminothiazoline

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Chemical information

Composition
Formula: C10H16N2O4S / Number of atoms: 33 / Formula weight: 260.31 / Formal charge: 0
Others

5fl1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DV1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FL1
History
Create componentOct 21, 2015
Initial releaseAug 31, 2016
Modify synonymsMar 1, 2021
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 3.385OC[CH]1O[CH]2SC(=N[CH]2[CH](O)[CH]1O)NCC=C
OpenEye OEToolkits 1.7.6C=CCNC1=NC2C(C(C(OC2S1)CO)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@@H](O)[C@@H]1O)NCC=C
OpenEye OEToolkits 1.7.6C=CCNC1=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/C10H16N2O4S/c1-2-3-11-10-12-6-8(15)7(14)5(4-13)16-9(6)17-10/h2,5-9,13-15H,1,3-4H2,(H,11,12)/t5-,6-,7-,8-,9-/m1/s1

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InChIKey

InChI 1.03RFYRJQYZBZAHNY-JGKVKWKGSA-N

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PDB entries

Showing all 1 items

PDB-5fl1:
Structure of a hydrolase with an inhibitor

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