SEQ2FUN

BioLiP

PDB CCD ID: B0B
Number of entries in BioLiP: 1
Chemical formula: C27 H42 O2
InChI: InChI=1S/C27H42O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h8,11-12,23-25,28-29H,3,6-7,9-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t23-,24-,25-,26-,27-/m0/s1
InChIKey: LZELNYSXHKHQKY-LBRHRNEPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=CCC[C@@](C)([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O)C
OpenEye OEToolkits 2.0.6CC(=CCCC(C)(C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)O)C
CACTVS 3.385CC(C)=CCC[C@](C)(O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C
CACTVS 3.385CC(C)=CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
Name:
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).