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- ChemComp-PDJ: (2R)-3-{[(2R)-2-AMINO-3-HYDROXYPROPYL]THIO}PROPANE-1,2-DIYL DIHEX... -

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Basic information

EntryDatabase: PDB chemical components / ID: PDJ
NameName: (2R)-3-{[(2R)-2-amino-3-hydroxypropyl]thio}propane-1,2-diyl dihexadecanoate

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Chemical information

Composition
Formula: C38H75NO5S / Number of atoms: 120 / Formula weight: 658.071 / Formal charge: 0
Others

2z82

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PDJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Z82
History
Create componentSep 19, 2007
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C(OC(CSCC(N)CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[CH](CSC[CH](N)CO)OC(=O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OCC(CSCC(CO)N)OC(=O)CCCCCCCCCCCCCCC

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C38H75NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)43-32-36(34-45-33-35(39)31-40)44-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,40H,3-34,39H2,1-2H3/t35-,36-/m1/s1

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InChIKey

InChI 1.03BRVXVNDGAKVNMP-LQFQNGICSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-3-{[(2R)-2-amino-3-hydroxypropyl]sulfanyl}propane-1,2-diyl dihexadecanoate
OpenEye OEToolkits 1.5.0[(2R)-3-[(2R)-2-amino-3-hydroxy-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate

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PDB entries

Showing all 1 items

PDB-2z82:
Crystal structure of the TLR1-TLR2 heterodimer induced by binding of a tri-acylated lipopeptide

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