WS7

(9aS)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g]pteridin-4(3H)-one

Created:	2014-03-20
Last modified:	2014-05-28

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1 entries where WS7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	1
Bond Count	34
Aromatic Bond Count	0

2D diagram of WS7

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Chemical Component Summary
Name	(9aS)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g]pteridin-4(3H)-one
Systematic Name (OpenEye OEToolkits)	2-azanyl-9a-methyl-3,6,7,8,9,10-hexahydrobenzo[g]pteridin-4-one
Formula	C₁₁ H₁₅ N₅ O
Molecular Weight	233.27
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2C=3N=C1CCCCC1(NC=3N=C(N)N2)C
SMILES	CACTVS	3.385	C[C]12CCCCC1=NC3=C(N2)N=C(N)NC3=O
SMILES	OpenEye OEToolkits	1.7.6	CC12CCCCC1=NC3=C(N2)N=C(NC3=O)N
Canonical SMILES	CACTVS	3.385	C[C@]12CCCCC1=NC3=C(N2)N=C(N)NC3=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC12CCCCC1=NC3=C(N2)N=C(NC3=O)N
InChI	InChI	1.03	InChI=1S/C11H15N5O/c1-11-5-3-2-4-6(11)13-7-8(16-11)14-10(12)15-9(7)17/h2-5H2,1H3,(H4,12,14,15,16,17)/t11-/m0/s1
InChIKey	InChI	1.03	XYPFLEQXXSUWGL-NSHDSACASA-N

Related Resource References

Resource Name	Reference
PubChem	137350144

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.