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Summary Geometry Related PDB entries

9LQ

Summary

Name:	[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid
Formula:	C21 H24 B N3 O4 S
Formal charge:	0
Formula weight:	425.309 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid

Chemical Descriptors

Type	Program	Version	Descriptor
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
SMILES_CANONICAL	CACTVS	3.385	OB(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34
SMILES	CACTVS	3.385	OB(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O
SMILES	OpenEye OEToolkits	2.0.6	B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O

218500

PDB entries from 2024-04-17

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