3BX

N-hydroxy-4-[(4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenoxy)methyl]tetrahydro-2H-pyran-4-carboxamide

Created:	2014-07-21
Last modified:	2014-10-01

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1 entries where 3BX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	0
Bond Count	66
Aromatic Bond Count	12

2D diagram of 3BX

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Chemical Component Summary
Name	N-hydroxy-4-[(4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenoxy)methyl]tetrahydro-2H-pyran-4-carboxamide
Systematic Name (OpenEye OEToolkits)	4-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenoxy]methyl]-N-oxidanyl-oxane-4-carboxamide
Formula	C₂₆ H₃₀ N₂ O₅
Molecular Weight	450.527
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NO)C1(CCOCC1)COc4ccc(C#Cc2ccc(cc2)CN3CCOCC3)cc4
SMILES	CACTVS	3.385	ONC(=O)C1(CCOCC1)COc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3)OCC4(CCOCC4)C(=O)NO
Canonical SMILES	CACTVS	3.385	ONC(=O)C1(CCOCC1)COc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3)OCC4(CCOCC4)C(=O)NO
InChI	InChI	1.03	InChI=1S/C26H30N2O5/c29-25(27-30)26(11-15-31-16-12-26)20-33-24-9-7-22(8-10-24)2-1-21-3-5-23(6-4-21)19-28-13-17-32-18-14-28/h3-10,30H,11-20H2,(H,27,29)
InChIKey	InChI	1.03	RGQLOHCHGMQBNF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	86287507
ChEMBL	CHEMBL3356187

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.