XR9

(9S)-7-oxidanyl-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-9-carbonitrile

Created:	2023-11-08
Last modified:	2024-11-20

Find Related PDB Entry
1 entries where XR9 is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	-1
Atom Count	18
Chiral Atom Count	1
Bond Count	19
Aromatic Bond Count	6

2D diagram of XR9

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(9S)-7-oxidanyl-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-9-carbonitrile
Systematic Name (OpenEye OEToolkits)	(9~{S})-7-oxidanyl-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-9-carbonitrile
Formula	C₈ H₆ B N O₂
Molecular Weight	158.95
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O[B-]1O[CH](C#N)c2ccccc12
SMILES	OpenEye OEToolkits	2.0.7	[B-]1(c2ccccc2C(O1)C#N)O
Canonical SMILES	CACTVS	3.385	O[B-]1O[C@H](C#N)c2ccccc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	[B-]1(c2ccccc2[C@H](O1)C#N)O
InChI	InChI	1.06	InChI=1S/C8H7BNO2/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-4,8-9,11H/q-1/t8-,9-/m1/s1
InChIKey	InChI	1.06	MIKWUCWNKLNUEG-RKDXNWHRSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.