SEQ2FUN

BioLiP

PDB CCD ID: A1EGL
Number of entries in BioLiP: 1
Chemical formula: C26 H50 O13
InChI: InChI=1S/C26H50O13/c1-15(28)6-19(32)8-22(35)11-25(38-16(2)29)13-24(37)14-26(39-17(3)30)12-23(36)10-21(34)9-20(33)7-18(31)4-5-27/h15,18-28,31-37H,4-14H2,1-3H3/t15-,18+,19-,20+,21+,22-,23+,24+,25-,26+/m0/s1
InChIKey: KNZHZBPEWADAET-WIIBHWIMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](C[C@@H](O)C[C@@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)CCO)OC(C)=O)OC(C)=O
OpenEye OEToolkits 2.0.7C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](CCO)O)O)O)O)OC(=O)C)O)OC(=O)C)O)O)O
CACTVS 3.385C[CH](O)C[CH](O)C[CH](O)C[CH](C[CH](O)C[CH](C[CH](O)C[CH](O)C[CH](O)C[CH](O)CCO)OC(C)=O)OC(C)=O
OpenEye OEToolkits 2.0.7CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CCO)O)O)O)O)OC(=O)C)O)OC(=O)C)O)O)O
Name:[(2S,4S,6S,8S,10R,12R,14R,16R,18R,20R)-12-acetyloxy-2,4,6,10,14,16,18,20,22-nonakis(oxidanyl)docosan-8-yl] ethanoate
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).