BioLiP

PDB

BioLiP

PDB CCD ID:

I72

Number of entries in BioLiP:

Chemical formula:

C29 H48 O3

InChI:

InChI=1S/C29H48O3/c1-20(10-8-16-28(3,4)32)25-12-6-7-13-26-22(11-9-17-29(25,26)5)14-15-23-18-24(30)19-27(31)21(23)2/h14-15,20,24-27,30-32H,2,6-13,16-19H2,1,3-5H3/b22-14+,23-15-/t20-,24-,25+,26+,27+,29-/m1/s1

InChIKey:

XFWLTCCEILSQTJ-XDCKQIGSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
CACTVS 3.385	C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
OpenEye OEToolkits 2.0.7	CC(CCCC(C)(C)O)C1CCCCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
CACTVS 3.385	C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C

Name:

(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-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).