EXW

2-fluoro-3,7,18-dolabellatriene

Created:	2018-05-03
Last modified:	2018-10-10

Find Related PDB Entry
1 entries where EXW is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	3
Bond Count	53
Aromatic Bond Count	0

2D diagram of EXW

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-fluoro-3,7,18-dolabellatriene
Systematic Name (OpenEye OEToolkits)	(1~{R},3~{a}~{R},12~{a}~{R})-5-fluoranyl-3~{a},6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12~{a}-octahydro-1~{H}-cyclopenta[11]annulene
Formula	C₂₀ H₃₁ F
Molecular Weight	290.459
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(=C)[CH]1CC[C]2(C)CC(=C(C)CCC=C(C)CC[CH]12)F
SMILES	OpenEye OEToolkits	2.0.6	CC1=CCCC(=C(CC2(CCC(C2CC1)C(=C)C)C)F)C
Canonical SMILES	CACTVS	3.385	CC(=C)[C@@H]1CC[C@]2(C)C\C(=C(/C)CC\C=C(C)/CC[C@H]12)F
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC1=CCCC(=C(C[C@]2(CC[C@H]([C@H]2CC1)C(=C)C)C)F)C
InChI	InChI	1.03	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	InChI	1.03	WCSSNSDHTDBDFK-PWWCRXLASA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.