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Summary Geometry Related PDB entries

2XQ

Summary

Name:	3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
Formula:	C25 H23 F3 N2 O3
Formal charge:	0
Formula weight:	456.457 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-({3-methyl-2-[(2,3,4-trifluorophenoxy)methyl]-1-benzofuran-4-yl}oxy)-N-(pyridin-3-ylmethyl)propan-1-amine
OpenEye OEToolkits	1.9.2	3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc4ccc(OCc3oc2cccc(OCCCNCc1cccnc1)c2c3C)c(F)c4F
InChI	InChI	1.03	InChI=1S/C25H23F3N2O3/c1-16-22(15-32-21-9-8-18(26)24(27)25(21)28)33-20-7-2-6-19(23(16)20)31-12-4-11-30-14-17-5-3-10-29-13-17/h2-3,5-10,13,30H,4,11-12,14-15H2,1H3
InChIKey	InChI	1.03	FKIAZUIISXQFHC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(COc2ccc(F)c(F)c2F)oc3cccc(OCCCNCc4cccnc4)c13
SMILES	CACTVS	3.385	Cc1c(COc2ccc(F)c(F)c2F)oc3cccc(OCCCNCc4cccnc4)c13
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(oc2c1c(ccc2)OCCCNCc3cccnc3)COc4ccc(c(c4F)F)F
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(oc2c1c(ccc2)OCCCNCc3cccnc3)COc4ccc(c(c4F)F)F

221716

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