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- ChemComp-1LA: N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(pyridin-4-ylcarbamoyl)-alpha... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1LA
NameName: N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(pyridin-4-ylcarbamoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide

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Chemical information

Composition
Formula: C56H103N3O10 / Number of atoms: 172 / Formula weight: 978.431 / Formal charge: 0
Others

4irs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1LA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IRS
History
Create componentMar 15, 2013
Initial releaseSep 4, 2013
External linksUniChem / ChemSpider / ChEBI / ChEMBL / Metabolights / 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 12.01O=C(OCC1OC(OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC)C(O)C(O)C1O)Nc2ccncc2
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](COC(=O)Nc2ccncc2)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)COC(=O)Nc2ccncc2)O)O)O)C(C(CCCCCCCCCCCCCC)O)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2ccncc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)Nc2ccncc2)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O

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InChI

InChI 1.03InChI=1S/C56H103N3O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-50(61)59-47(51(62)48(60)38-36-34-32-30-28-16-14-12-10-8-6-4-2)44-67-55-54(65)53(64)52(63)49(69-55)45-68-56(66)58-46-40-42-57-43-41-46/h40-43,47-49,51-55,60,62-65H,3-39,44-45H2,1-2H3,(H,59,61)(H,57,58,66)/t47-,48+,49+,51-,52-,53-,54+,55-/m0/s1

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InChIKey

InChI 1.03GONJMTFPPNECAU-VEDNRHISSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(pyridin-4-ylcarbamoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
OpenEye OEToolkits 1.7.6[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-bis(oxidanyl)octadecoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl N-pyridin-4-ylcarbamate

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PDB entries

Showing all 1 items

PDB-4irs:
Structure of the mouse CD1d-PyrC-alpha-GalCer-iNKT TCR complex

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