SEQ2FUN

BioLiP

PDB CCD ID: QAK
Number of entries in BioLiP: 3
Chemical formula: C40 H78 O
InChI: InChI=1S/C40H78O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h13,16,22,28,33-39,41H,11-12,14-15,17-21,23-27,29-32H2,1-10H3/b22-13+,28-16+/t34-,35-,36-,37+,38+,39-/m1/s1
InChIKey: NKXXNXZGYNRQNV-BTRAWPHCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CC=C[CH](C)CC=C[CH](C)CCC[CH](C)CCCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(C)(C)O
OpenEye OEToolkits 2.0.7C[C@H](CCCC[C@@H](C)CCC[C@H](C)/C=C/C[C@H](C)/C=C/CC(C)C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)(C)O
OpenEye OEToolkits 2.0.7CC(C)CC=CC(C)CC=CC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)CCCC(C)(C)O
CACTVS 3.385CC(C)C\C=C\[C@@H](C)C\C=C\[C@@H](C)CCC[C@H](C)CCCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)(C)O
Name:(6~{R},10~{S},14~{R},19~{R},23~{S},24~{E},27~{S},28~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-24,28-dien-2-ol
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).