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- ChemComp-JTG: N-[(2S,3S,4R)-3,4-dihydroxy-1-{[4-O-(prop-2-en-1-yl)-alpha-D-gala... -

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Basic information

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

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Chemical information

Composition
Formula: C53H103NO9 / Number of atoms: 166 / Formula weight: 898.386 / Formal charge: 0
Others

6mj4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JTG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MJ4
History
Create componentSep 21, 2018
Initial releaseJan 9, 2019
External linksUniChem / ChemSpider / ChEBI / Metabolights / PubChem / 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 12.01C1(C(OC(C(C1O)OC[C@H]=C)CO)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)O
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCC=C)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCC=C)O)O)C(C(CCCCCCCCCCCCCC)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCC=C)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O

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InChI

InChI 1.03InChI=1S/C53H103NO9/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-48(57)54-45(44-62-53-51(60)50(59)52(61-42-6-3)47(43-55)63-53)49(58)46(56)40-38-36-34-32-30-18-16-14-12-10-8-5-2/h6,45-47,49-53,55-56,58-60H,3-5,7-44H2,1-2H3,(H,54,57)/t45-,46+,47+,49-,50+,51+,52-,53-/m0/s1

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InChIKey

InChI 1.03ALFONRPZUQLTFA-BDHLTHOMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S,3S,4R)-3,4-dihydroxy-1-{[4-O-(prop-2-en-1-yl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
OpenEye OEToolkits 2.0.6~{N}-[(2~{S},3~{S},4~{R})-1-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4-bis(oxidanyl)-5-prop-2-enoxy-oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]hexacosanamide

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PDB entries

Showing all 1 items

PDB-6mj4:
Crystal structure of MCD1D/INKTCR TERNARY COMPLEX bound to glycolipid (XXW)

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