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Summary Geometry Related PDB entries

3BX

Summary

Name:	N-hydroxy-4-[(4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenoxy)methyl]tetrahydro-2H-pyran-4-carboxamide
Formula:	C26 H30 N2 O5
Formal charge:	0
Formula weight:	450.527 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-hydroxy-4-[(4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenoxy)methyl]tetrahydro-2H-pyran-4-carboxamide
OpenEye OEToolkits	1.9.2	4-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenoxy]methyl]-N-oxidanyl-oxane-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NO)C1(CCOCC1)COc4ccc(C#Cc2ccc(cc2)CN3CCOCC3)cc4
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
SMILES_CANONICAL	CACTVS	3.385	ONC(=O)C1(CCOCC1)COc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3
SMILES	CACTVS	3.385	ONC(=O)C1(CCOCC1)COc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3)OCC4(CCOCC4)C(=O)NO
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3)OCC4(CCOCC4)C(=O)NO

222415

건을2024-07-10부터공개중

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