NS1

15-trans-1,2-dihydroneurosporene

Created:	1999-07-08
Last modified:	2011-06-04

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1 entries where NS1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	100
Chiral Atom Count	0
Bond Count	99
Aromatic Bond Count	0

2D diagram of NS1

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Chemical Component Summary
Name	15-trans-1,2-dihydroneurosporene
Systematic Name (OpenEye OEToolkits)	(6E,8E,10E,12E,14E,16E,18Z,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26-undecaene
Formula	C₄₀ H₆₀
Molecular Weight	540.904
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	CC(C)CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C
SMILES	OpenEye OEToolkits	1.6.1	CC(C)CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C
Canonical SMILES	CACTVS	3.352	CC(C)CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
Canonical SMILES	OpenEye OEToolkits	1.6.1	CC(C)CCC/C(=C/CC/C(=C/C=C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)/C)/C)/C
InChI	InChI	1.03	InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19,21-22,25-31,34H,13-14,18,20,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22-,37-27+,38-28+,39-29+,40-30+
InChIKey	InChI	1.03	NHKJSVKSSGKUCH-HFHFAFRXSA-N

Related Resource References

Resource Name	Reference
PubChem	52941755

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.