SEQ2FUN

BioLiP

PDB CCD ID: A1IHN
Number of entries in BioLiP: 1
Chemical formula: C89 H157 N3 O39
InChI: InChI=1S/C89H157N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(107)92-54(55(102)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)49-120-83-72(113)71(112)76(62(47-97)123-83)126-85-74(115)81(131-89(87(118)119)42-57(104)66(91-52(5)101)79(129-89)68(109)59(106)44-94)77(63(48-98)124-85)127-82-53(40-50(3)99)75(69(110)60(45-95)121-82)125-84-73(114)80(70(111)61(46-96)122-84)130-88(86(116)117)41-56(103)65(90-51(4)100)78(128-88)67(108)58(105)43-93/h36,38,53-63,65-85,93-98,102-106,108-115H,6-35,37,39-49H2,1-5H3,(H,90,100)(H,91,101)(H,92,107)(H,116,117)(H,118,119)/t53-,54?,55?,56+,57+,58-,59-,60+,61-,62-,63-,65-,66+,67-,68+,69+,70+,71-,72-,73-,74-,75+,76-,77+,78+,79+,80-,81-,82-,83-,84+,85-,88+,89+/m1/s1
InChIKey: DSVZLIFOYQBUPU-ZAMVCBRTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]6(C[C@H](O)[C@H](NC(C)=O)[C@H](O6)[C@@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)C(O)C=CCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)CO)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CC(=O)C)O[C@@]6(C[C@@H]([C@@H]([C@H](O6)[C@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)CC(=O)C)OC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O[C]5(C[CH](O)[CH](NC(C)=O)[CH](O5)[CH](O)[CH](O)CO)C(O)=O)[CH]4O)[CH]3CC(C)=O)[CH](O[C]6(C[CH](O)[CH](NC(C)=O)[CH](O6)[CH](O)[CH](O)CO)C(O)=O)[CH]2O)[CH](O)[CH]1O)C(O)C=CCCCCCCCCCCCCC
Name:(2~{S},4~{S},5~{R},6~{S})-5-acetamido-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{S},5~{S},6~{S})-5-acetamido-2-carboxy-4-oxidanyl-6-[(1~{S},2~{R})-1,2,3-tris(oxidanyl)propyl]oxan-2-yl]oxy-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[2-(docosanoylamino)-3-oxidanyl-octadec-4-enoxy]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(2-oxidanylidenepropyl)oxan-4-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).