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- ChemComp-INB: 1-OCTADECYL-2-ACETAMIDO-2-DEOXY-SN-GLYCEROL-3-PHOSPHOETHYLMETHYL ... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: INB
NameName: 1-octadecyl-2-acetamido-2-deoxy-sn-glycerol-3-phosphoethylmethyl sulfide

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Chemical information

Composition
Formula: C26H54NO6PS / Number of atoms: 89 / Formula weight: 539.749 / Formal charge: 0
Others

1ayp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: INB / Model coordinates PDB-ID: 1AYP
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=P(OCC(NC(=O)C)COCCCCCCCCCCCCCCCCCC)(OCCSC)O
CACTVS 3.341CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)OCCSC)NC(C)=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCSC)NC(=O)C

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](O)(=O)OCCSC)NC(C)=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCCSC)NC(=O)C

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InChI

InChI 1.03InChI=1S/C26H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-23-26(27-25(2)28)24-33-34(29,30)32-21-22-35-3/h26H,4-24H2,1-3H3,(H,27,28)(H,29,30)/t26-/m1/s1

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InChIKey

InChI 1.03ZULTVWFLRZJENJ-AREMUKBSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2-(acetylamino)-3-(octadecyloxy)propyl 2-(methylsulfanyl)ethyl hydrogen (R)-phosphate
OpenEye OEToolkits 1.5.0[(2R)-2-acetamido-3-octadecoxy-propyl] 2-methylsulfanylethyl hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-1ayp:
A PROBE MOLECULE COMPOSED OF SEVENTEEN PERCENT OF TOTAL DIFFRACTING MATTER GIVES CORRECT SOLUTIONS IN MOLECULAR REPLACEMENT

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