SEQ2FUN

BioLiP

PDB CCD ID: F9I
Number of entries in BioLiP: 3
Chemical formula: C35 H49 N3 O23 S2
InChI: InChI=1S/C35H49N3O23S2/c1-14(40)37-23-19(42)10-35(34(49)50,60-30(23)25(44)20(43)11-36-62(51,52)18-8-7-16-5-3-4-6-17(16)9-18)61-31-26(45)22(13-56-63(53,54)55)58-33(28(31)47)59-29-21(12-39)57-32(48)24(27(29)46)38-15(2)41/h3-9,19-33,36,39,42-48H,10-13H2,1-2H3,(H,37,40)(H,38,41)(H,49,50)(H,53,54,55)/t19-,20+,21+,22+,23+,24+,25+,26-,27+,28+,29+,30+,31-,32+,33-,35-/m0/s1
InChIKey: ZLAPGDVDOMPNMP-XMROQEHSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CN[S](=O)(=O)c4ccc5ccccc5c4)C(O)=O)[C@H]2O)[C@@H]1O
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CNS(=O)(=O)c2ccc3ccccc3c2)O)O)(C(=O)O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O)CO)COS(=O)(=O)O)O)O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(CC(OC1C(C(CNS(=O)(=O)c2ccc3ccccc3c2)O)O)(C(=O)O)OC4C(C(OC(C4O)OC5C(OC(C(C5O)NC(=O)C)O)CO)COS(=O)(=O)O)O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O[C]3(C[CH](O)[CH](NC(C)=O)[CH](O3)[CH](O)[CH](O)CN[S](=O)(=O)c4ccc5ccccc5c4)C(O)=O)[CH]2O)[CH]1O
Name:(2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-4-yl]oxy-6-[(1~{R},2~{R})-3-(naphthalen-2-ylsulfonylamino)-1,2-bis(oxidanyl)propyl]-4-oxidanyl-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).