TUU

4-(1,4-diazepan-1-ylsulfonyl)isoquinoline

Created:	2023-01-12
Last modified:	2023-05-24

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1 entries where TUU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	11

2D diagram of TUU

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Chemical Component Summary
Name	4-(1,4-diazepan-1-ylsulfonyl)isoquinoline
Systematic Name (OpenEye OEToolkits)	4-(1,4-diazepan-1-ylsulfonyl)isoquinoline
Formula	C₁₄ H₁₇ N₃ O₂ S
Molecular Weight	291.369
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O=[S](=O)(N1CCCNCC1)c2cncc3ccccc23
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2S(=O)(=O)N3CCCNCC3
Canonical SMILES	CACTVS	3.385	O=[S](=O)(N1CCCNCC1)c2cncc3ccccc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2S(=O)(=O)N3CCCNCC3
InChI	InChI	1.06	InChI=1S/C14H17N3O2S/c18-20(19,17-8-3-6-15-7-9-17)14-11-16-10-12-4-1-2-5-13(12)14/h1-2,4-5,10-11,15H,3,6-9H2
InChIKey	InChI	1.06	YLQVZQMUQBENIS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71714736

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.