8NS

7-(cyclopropylmethyl)-10-(ethylsulfonyl)-2-methyl-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one

Created:	2017-02-22
Last modified:	2017-06-21

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1 entries where 8NS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	11

2D diagram of 8NS

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Chemical Component Summary
Name	7-(cyclopropylmethyl)-10-(ethylsulfonyl)-2-methyl-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₁ H₂₃ N₃ O₃ S
Molecular Weight	397.491
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n4c5c3C(c1c(ccc(c1)S(CC)(=O)=O)N(CC2CC2)Cc3c4)=CN(C)C5=O
SMILES	CACTVS	3.385	CC[S](=O)(=O)c1ccc2N(CC3CC3)Cc4c[nH]c5C(=O)N(C)C=C(c2c1)c45
SMILES	OpenEye OEToolkits	2.0.6	CCS(=O)(=O)c1ccc2c(c1)C3=CN(C(=O)c4c3c(c[nH]4)CN2CC5CC5)C
Canonical SMILES	CACTVS	3.385	CC[S](=O)(=O)c1ccc2N(CC3CC3)Cc4c[nH]c5C(=O)N(C)C=C(c2c1)c45
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCS(=O)(=O)c1ccc2c(c1)C3=CN(C(=O)c4c3c(c[nH]4)CN2CC5CC5)C
InChI	InChI	1.03	InChI=1S/C21H23N3O3S/c1-3-28(26,27)15-6-7-18-16(8-15)17-12-23(2)21(25)20-19(17)14(9-22-20)11-24(18)10-13-4-5-13/h6-9,12-13,22H,3-5,10-11H2,1-2H3
InChIKey	InChI	1.03	RZNRQDHAAUZMFW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	86270742

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.