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Summary Geometry Related PDB entries

BVZ

Summary

Name:	[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide
Formula:	C21 H25 B N3 O5 S
Formal charge:	-1
Formula weight:	442.316 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H25BN3O5S/c26-22(27,28)20-7-2-1-5-18(20)16-24-11-4-12-25(14-13-24)31(29,30)21-8-3-6-17-15-23-10-9-19(17)21/h1-3,5-10,15,26-28H,4,11-14,16H2/q-1
InChIKey	InChI	1.03	YYSAOPAIYRFUMM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[B-](O)(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34
SMILES	CACTVS	3.385	O[B-](O)(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[B-](c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	[B-](c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)(O)O

218853

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