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- ChemComp-H15: N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]pentadecanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: H15
NameName: N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]pentadecanamide

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Chemical information

Composition
Formula: C25H43NO3 / Number of atoms: 72 / Formula weight: 405.614 / Formal charge: 0
Others

3h3s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H15 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H3S
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)CCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCC(=O)N[CH](CO)C[CH](O)c1ccccc1
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCC(=O)NC(CC(c1ccccc1)O)CO

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C25H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-25(29)26-23(21-27)20-24(28)22-17-14-13-15-18-22/h13-15,17-18,23-24,27-28H,2-12,16,19-21H2,1H3,(H,26,29)/t23-,24-/m1/s1

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InChIKey

InChI 1.03LFNPKXLKUQCCJV-DNQXCXABSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3h3s:
Crystal structure of the CERT START domain in complex with HPA-15

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