9LQ

[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid

Created:	2017-06-02
Last modified:	2018-06-13

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6 entries where 9LQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	17

2D diagram of 9LQ

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Chemical Component Summary
Name	[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid
Systematic Name (OpenEye OEToolkits)	[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid
Formula	C₂₁ H₂₄ B N₃ O₄ S
Molecular Weight	425.309
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OB(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34
SMILES	OpenEye OEToolkits	2.0.6	B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O
Canonical SMILES	CACTVS	3.385	OB(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34
Canonical SMILES	OpenEye OEToolkits	2.0.6	B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O
InChI	InChI	1.03	InChI=1S/C21H24BN3O4S/c26-22(27)20-7-2-1-5-18(20)16-24-11-4-12-25(14-13-24)30(28,29)21-8-3-6-17-15-23-10-9-19(17)21/h1-3,5-10,15,26-27H,4,11-14,16H2
InChIKey	InChI	1.03	QFOWOOVTQLNTIX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	134159758

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