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- ChemComp-H4S: N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: H4S
NameName: N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosanamide

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Chemical information

Composition
Formula: C50H100N2O7 / Number of atoms: 159 / Formula weight: 841.338 / Formal charge: 0
Others

3rtq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H4S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RTQ
History
Create componentMay 5, 2011
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 12.01O=C(NC(C(O)C(O)CCCCCCCCCCCCCC)CNC1C(O)C(O)C(O)C(O)C1)CCCCCCCCCCCCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CNC1CC(C(C(C1O)O)O)O)C(C(CCCCCCCCCCCCCC)O)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O

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InChI

InChI 1.03InChI=1S/C50H100N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(55)52-43(41-51-42-40-45(54)49(58)50(59)48(42)57)47(56)44(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-45,47-51,53-54,56-59H,3-41H2,1-2H3,(H,52,55)/t42-,43-,44+,45-,47-,48-,49+,50+/m0/s1

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InChIKey

InChI 1.03XXEARWSQDQWKKF-KVWQTNEHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosanamide
OpenEye OEToolkits 1.7.2N-[(2S,3S,4R)-3,4-bis(oxidanyl)-1-[[(1S,2S,3R,4R,5S)-2,3,4,5-tetrakis(oxidanyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide

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PDB entries

Showing all 1 items

PDB-3rtq:
Structure of the mouse CD1d-HS44-iNKT TCR complex

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