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Summary Geometry Related PDB entries

RC4

Summary

Name:	1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea
Formula:	C16 H18 B N2 O5
Formal charge:	-1
Formula weight:	329.136 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H18BN2O5/c1-10-3-6-15(23-2)14(7-10)19-16(20)18-12-5-4-11-9-24-17(21,22)13(11)8-12/h3-8,21-22H,9H2,1-2H3,(H2,18,19,20)/q-1
InChIKey	InChI	1.03	DMOTUOXBEBOMAL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(C)cc1NC(=O)Nc2ccc3CO[B-](O)(O)c3c2
SMILES	CACTVS	3.385	COc1ccc(C)cc1NC(=O)Nc2ccc3CO[B-](O)(O)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	[B-]1(c2cc(ccc2CO1)NC(=O)Nc3cc(ccc3OC)C)(O)O
SMILES	OpenEye OEToolkits	2.0.5	[B-]1(c2cc(ccc2CO1)NC(=O)Nc3cc(ccc3OC)C)(O)O

223532

PDB entries from 2024-08-07

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