M89

(3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile

Created:	2022-03-14
Last modified:	2022-06-08

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1 entries where M89 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	1
Bond Count	31
Aromatic Bond Count	6

2D diagram of M89

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Chemical Component Summary
Name	(3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile
Systematic Name (OpenEye OEToolkits)	(3~{R})-3-[5,6-bis(oxidanylidene)-1,4-dihydropyrazin-2-yl]-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile
Formula	C₁₃ H₉ N₃ O₃ S
Molecular Weight	287.294
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC=C(NC1=O)C1COc2cc(ccc2S1)C#N
SMILES	CACTVS	3.385	O=C1NC=C(NC1=O)[CH]2COc3cc(ccc3S2)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C#N)OCC(S2)C3=CNC(=O)C(=O)N3
Canonical SMILES	CACTVS	3.385	O=C1NC=C(NC1=O)[C@@H]2COc3cc(ccc3S2)C#N
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C#N)OC[C@H](S2)C3=CNC(=O)C(=O)N3
InChI	InChI	1.03	InChI=1S/C13H9N3O3S/c14-4-7-1-2-10-9(3-7)19-6-11(20-10)8-5-15-12(17)13(18)16-8/h1-3,5,11H,6H2,(H,15,17)(H,16,18)/t11-/m0/s1
InChIKey	InChI	1.03	GRRZGHVZXKQFHU-NSHDSACASA-N

Related Resource References

Resource Name	Reference
PubChem	163359808

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.