(Q27454537)

(4Z)-9-[(1R,2R)-2-Decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxy-2-octadecanyl]-4-nonenamide (English)

19 October 2016

chemical formula

C₄₆H₈₇NO₉

1 reference

stated in

RCSB protein data bank

PDB ligand ID

49Y

16 February 2021

canonical SMILES

CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCC=CCCCCC2CC2CCCCCCCCCC)O)O

1 reference

(4Z)-9-[(1R,2R)-2-Decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxy-2-octadecanyl]-4-nonenamide (English)

19 October 2016

isomeric SMILES

CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CC/C=C\CCCCC2CC2CCCCCCCCCC)O)O

1 reference

(4Z)-9-[(1R,2R)-2-Decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxy-2-octadecanyl]-4-nonenamide (English)

InChI=1S/C46H87NO9/c1-3-5-7-9-11-13-14-15-16-18-23-27-31-39(49)42(51)38(35-55-46-45(54)44(53)43(52)40(34-48)56-46)47-41(50)32-28-24-20-19-22-26-30-37-33-36(37)29-25-21-17-12-10-8-6-4-2/h20,24,36-40,42-46,48-49,51-54H,3-19,21-23,25-35H2,1-2H3,(H,47,50)/b24-20-/t36-,37-,38+,39+,40-,42+,43+,44+,45-,46+/m1/s1

19 October 2016

Identifiers

InChI

1 reference

(4Z)-9-[(1R,2R)-2-Decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxy-2-octadecanyl]-4-nonenamide (English)

MUTIAULHGSSWRA-AHDGLNOFSA-N

19 October 2016

InChIKey

1 reference

(4Z)-9-[(1R,2R)-2-Decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxy-2-octadecanyl]-4-nonenamide (English)

19 October 2016

1 reference

(4Z)-9-[(1R,2R)-2-Decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxy-2-octadecanyl]-4-nonenamide (English)

19 October 2016

2 references

RCSB PDB - 49Y Ligand Summary Page (English)

stated in

RCSB protein data bank

https://www.rcsb.org/ligand/49Y

22 February 2021

reference URL

matched by identifier from

InChIKey

MUTIAULHGSSWRA-AHDGLNOFSA-N

1 reference

0 references

1 reference

4Y4K (English)