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Summary Geometry Related PDB entries

TU2

Summary

Name:	[3-fluoro-6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone
Formula:	C22 H20 F N O5
Formal charge:	0
Formula weight:	397.396 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[3-fluoro-6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone
OpenEye OEToolkits	2.0.7	[3-fluoranyl-6-(4-methyl-3-oxidanyl-phenyl)pyridin-2-yl]-(3,4,5-trimethoxyphenyl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(c1cc(c(c(c1)OC)OC)OC)c2c(ccc(n2)c3cc(c(cc3)C)O)F
InChI	InChI	1.03	InChI=1S/C22H20FNO5/c1-12-5-6-13(9-17(12)25)16-8-7-15(23)20(24-16)21(26)14-10-18(27-2)22(29-4)19(11-14)28-3/h5-11,25H,1-4H3
InChIKey	InChI	1.03	JZHPUOFRNWNYQR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1OC)C(=O)c2nc(ccc2F)c3ccc(C)c(O)c3
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)C(=O)c2nc(ccc2F)c3ccc(C)c(O)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1O)c2ccc(c(n2)C(=O)c3cc(c(c(c3)OC)OC)OC)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1O)c2ccc(c(n2)C(=O)c3cc(c(c(c3)OC)OC)OC)F

222415

건을2024-07-10부터공개중

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