SEQ2FUN

BioLiP

PDB CCD ID: A1IGV
Number of entries in BioLiP: 1
Chemical formula: C29 H46 O3
InChI: InChI=1S/C29H46O3/c1-19(13-15-28(4,5)32)16-20(2)25-11-12-26-22(8-7-14-29(25,26)6)9-10-23-17-24(30)18-27(31)21(23)3/h9-10,20,24-27,30-32H,1,3,7-8,11-18H2,2,4-6H3/b22-9+,23-10-/t20-,24+,25-,26+,27+,29-/m1/s1
InChIKey: LVXRHQNFZLEICU-LIOGGTHJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](CC(=C)CCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
CACTVS 3.385C[C@@H](CC(=C)CCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)C[C@H](O)C/3=C
CACTVS 3.385C[CH](CC(=C)CCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 2.0.7CC(CC(=C)CCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
Name:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{S})-7-methyl-4-methylidene-7-oxidanyl-octan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
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).