BioLiP

PDB

BioLiP

PDB CCD ID:

EXW

Number of entries in BioLiP:

Chemical formula:

C20 H31 F

InChI:

InChI=1S/C20H31F/c1-14(2)17-11-12-20(5)13-19(21)16(4)8-6-7-15(3)9-10-18(17)20/h7,17-18H,1,6,8-13H2,2-5H3/b15-7?,19-16-/t17-,18+,20+/m0/s1

InChIKey:

WCSSNSDHTDBDFK-PWWCRXLASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=C)[CH]1CC[C]2(C)CC(=C(C)CCC=C(C)CC[CH]12)F
CACTVS 3.385	CC(=C)[C@@H]1CC[C@]2(C)C\C(=C(/C)CC\C=C(C)/CC[C@H]12)F
OpenEye OEToolkits 2.0.6	CC1=CCCC(=C(CC2(CCC(C2CC1)C(=C)C)C)F)C
OpenEye OEToolkits 2.0.6	CC1=CCCC(=C(C[C@]2(CC[C@H]([C@H]2CC1)C(=C)C)C)F)C

Name:

2-fluoro-3,7,18-dolabellatriene

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).