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Summary Geometry Related PDB entries

KB6

Summary

Name:	3-{2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}isoquinoline
Formula:	C21 H17 F N2 O2
Formal charge:	0
Formula weight:	348.37 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}isoquinoline
OpenEye OEToolkits	2.0.7	2-(4-fluorophenyl)-4-(2-isoquinolin-3-yloxyethyl)-5-methyl-1,3-oxazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)c1nc(CCOc2cc3ccccc3cn2)c(C)o1
InChI	InChI	1.03	InChI=1S/C21H17FN2O2/c1-14-19(24-21(26-14)15-6-8-18(22)9-7-15)10-11-25-20-12-16-4-2-3-5-17(16)13-23-20/h2-9,12-13H,10-11H2,1H3
InChIKey	InChI	1.03	FMBOBXXAORGVDA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1oc(nc1CCOc2cc3ccccc3cn2)c4ccc(F)cc4
SMILES	CACTVS	3.385	Cc1oc(nc1CCOc2cc3ccccc3cn2)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(nc(o1)c2ccc(cc2)F)CCOc3cc4ccccc4cn3
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(nc(o1)c2ccc(cc2)F)CCOc3cc4ccccc4cn3

222415

數據於2024-07-10公開中

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