NKJ

(19S)-19-methyl-16,17,18,19-tetrahydro-8,4-(azeno)[1,2,4]triazolo[4,3-f][1,6,13]benzoxadiazacyclohexadecin-10(9H)-one

Created:	2019-05-16
Last modified:	2019-11-27

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1 entries where NKJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	1
Bond Count	48
Aromatic Bond Count	17

2D diagram of NKJ

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Chemical Component Summary
Name	(19S)-19-methyl-16,17,18,19-tetrahydro-8,4-(azeno)[1,2,4]triazolo[4,3-f][1,6,13]benzoxadiazacyclohexadecin-10(9H)-one
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₁₉ H₁₉ N₅ O₂
Molecular Weight	349.386
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3cc4NC(=O)c1ccccc1OCCCC(C)n2c(nnc2)c(c3)n4
SMILES	CACTVS	3.385	C[CH]1CCCOc2ccccc2C(=O)Nc3cccc(n3)c4nncn14
SMILES	OpenEye OEToolkits	2.0.7	CC1CCCOc2ccccc2C(=O)Nc3cccc(n3)-c4n1cnn4
Canonical SMILES	CACTVS	3.385	C[C@H]1CCCOc2ccccc2C(=O)Nc3cccc(n3)c4nncn14
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H]1CCCOc2ccccc2C(=O)Nc3cccc(n3)-c4n1cnn4
InChI	InChI	1.03	InChI=1S/C19H19N5O2/c1-13-6-5-11-26-16-9-3-2-7-14(16)19(25)22-17-10-4-8-15(21-17)18-23-20-12-24(13)18/h2-4,7-10,12-13H,5-6,11H2,1H3,(H,21,22,25)/t13-/m0/s1
InChIKey	InChI	1.03	LZTAURWQYWWPLU-ZDUSSCGKSA-N

Related Resource References

Resource Name	Reference
PubChem	140430627

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