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- ChemComp-YAG: 4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: YAG
NameName: 4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-ol

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Chemical information

Composition
Formula: C17H22N2O3S / Number of atoms: 45 / Formula weight: 334.433 / Formal charge: 0
Others

7lpp

Type: non-polymer / PDB classification: HETAIN / Three letter code: YAG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LPP
History
Create componentFeb 15, 2021
Initial releaseSep 1, 2021
External linksUniChem / ChemSpider / 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

CACTVS 3.385COc1cccc(c1)c2sc(CN3CCC(O)(CO)CC3)cn2
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2ncc(s2)CN3CCC(CC3)(CO)O

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)c2sc(CN3CCC(O)(CO)CC3)cn2
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2ncc(s2)CN3CCC(CC3)(CO)O

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InChI

InChI 1.03InChI=1S/C17H22N2O3S/c1-22-14-4-2-3-13(9-14)16-18-10-15(23-16)11-19-7-5-17(21,12-20)6-8-19/h2-4,9-10,20-21H,5-8,11-12H2,1H3

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InChIKey

InChI 1.03FXCZNKJONOHACS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7lpp:
Crystal structure of Cryptococcus neoformans sterylglucosidase 1 with hit 1

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