LRT

5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine

Created:	2019-09-03
Last modified:	2020-09-30

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3 entries where LRT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	11

2D diagram of LRT

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Chemical Component Summary
Name	5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine
Systematic Name (OpenEye OEToolkits)	5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine
Formula	C₁₄ H₁₈ N₄ O₂ S
Molecular Weight	306.383
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1nccc2c1cccc2[S](=O)(=O)N3CCCNCC3
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(ccnc2N)c(c1)S(=O)(=O)N3CCCNCC3
Canonical SMILES	CACTVS	3.385	Nc1nccc2c1cccc2[S](=O)(=O)N3CCCNCC3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(ccnc2N)c(c1)S(=O)(=O)N3CCCNCC3
InChI	InChI	1.03	InChI=1S/C14H18N4O2S/c15-14-12-3-1-4-13(11(12)5-7-17-14)21(19,20)18-9-2-6-16-8-10-18/h1,3-5,7,16H,2,6,8-10H2,(H2,15,17)
InChIKey	InChI	1.03	QITCSTCJTLZZMU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	49870878
ChEMBL	CHEMBL1667963

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