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- ChemComp-16H: N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]hexadecanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 16H
NameName: N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]hexadecanamide

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Chemical information

Composition
Formula: C26H45NO3 / Number of atoms: 75 / Formula weight: 419.64 / Formal charge: 0
Others

3h3t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 16H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H3T
History
Create componentApr 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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 10.04O=C(NC(CC(O)c1ccccc1)CO)CCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)N[CH](CO)C[CH](O)c1ccccc1
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)NC(CC(c1ccccc1)O)CO

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)N[C@H](C[C@H](c1ccccc1)O)CO

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InChI

InChI 1.03InChI=1S/C26H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(30)27-24(22-28)21-25(29)23-18-15-14-16-19-23/h14-16,18-19,24-25,28-29H,2-13,17,20-22H2,1H3,(H,27,30)/t24-,25-/m1/s1

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InChIKey

InChI 1.03BDMBWENRFFKJON-JWQCQUIFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]hexadecanamide
OpenEye OEToolkits 1.5.0N-[(2R,4R)-1,4-dihydroxy-4-phenyl-butan-2-yl]hexadecanamide

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PDB entries

Showing all 1 items

PDB-3h3t:
Crystal structure of the CERT START domain in complex with HPA-16

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