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Summary Geometry Related PDB entries

1Q2

Summary

Name:	(4R,6Z)-6-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-6-iminohexan-2-one
Formula:	C12 H14 F N O3
Formal charge:	0
Formula weight:	239.243 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R,6Z)-6-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-6-iminohexan-2-one
OpenEye OEToolkits	1.7.6	(4R)-6-azanylidene-6-(3-fluoranyl-4-oxidanyl-phenyl)-4-oxidanyl-hexan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(C(=[N@H])CC(O)CC(=O)C)ccc1O
InChI	InChI	1.03	InChI=1S/C12H14FNO3/c1-7(15)4-9(16)6-11(14)8-2-3-12(17)10(13)5-8/h2-3,5,9,14,16-17H,4,6H2,1H3/b14-11-/t9-/m0/s1
InChIKey	InChI	1.03	DBWKEXPZAPNKOY-ZQQXWWNKSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(=O)C[C@H](O)CC(=N)c1ccc(O)c(F)c1
SMILES	CACTVS	3.370	CC(=O)C[CH](O)CC(=N)c1ccc(O)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C(/C[C@H](CC(=O)C)O)\c1ccc(c(c1)F)O
SMILES	OpenEye OEToolkits	1.7.6	CC(=O)CC(CC(=N)c1ccc(c(c1)F)O)O

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