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BioLiP

PDB CCD ID: F39
Number of entries in BioLiP: 19
Chemical formula: C58 H86 O7
InChI: InChI=1S/C58H86O7/c1-12-13-14-15-16-17-18-19-20-36-53(59)63-42-52-54(60)55(61)56(62)57(64-52)65-58(10,11)41-26-35-46(5)33-24-32-45(4)31-23-29-43(2)27-21-22-28-44(3)30-25-34-47(6)37-40-51-49(8)39-38-48(7)50(51)9/h21-25,27-34,37-40,52,54-57,60-62H,12-20,26,35-36,41-42H2,1-11H3/b22-21?,29-23+,30-25?,32-24+,40-37+,43-27+,44-28?,45-31+,46-33?,47-34-/t52-,54-,55+,56-,57-/m1/s1
InChIKey: NXEFUAFHBLRHFO-DDUHONCASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC(C)(C)CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=Cc2c(ccc(c2C)C)C)C)C)C)O)O)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(C)(C)CCCC(=CC=C/C(=C/C=C/C(=C/C=CC=C(C)C=CC=C(C)C=Cc2c(ccc(c2C)C)C)/C)/C)C)O)O)O
CACTVS 3.385CCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC(C)(C)CCC\C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C\C=C(C)/C=C/c2c(C)ccc(C)c2C)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.385CCCCCCCCCCCC(=O)OC[CH]1O[CH](OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc2c(C)ccc(C)c2C)[CH](O)[CH](O)[CH]1O
Name:[(2R,3S,4S,5R,6R)-6-[(10E,12E,14E)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dodecanoate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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