BioLiP

PDB

BioLiP

PDB CCD ID:

J6C

Number of entries in BioLiP:

Chemical formula:

C20 H32

InChI:

InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,14,18H,6,8-13H2,1-5H3/t18-,20+/m0/s1

InChIKey:

BGVUIJDZTQIJIO-AZUAARDMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C1=CCC2=C(CC[CH]3C(C)(C)CCC[C]23C)C1
CACTVS 3.385	CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1
OpenEye OEToolkits 2.0.7	CC(C)C1=CCC2=C(C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C
OpenEye OEToolkits 2.0.7	CC(C)C1=CCC2=C(C1)CCC3C2(CCCC3(C)C)C

Name:

Miltiradiene;
(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-1,4,5,6,7,8a,9,10-octahydrophenanthrene

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).