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Summary Geometry Related PDB entries

6XE

Summary

Name:	6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
Formula:	C20 H13 F N6
Formal charge:	0
Formula weight:	356.356 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl}quinoline
OpenEye OEToolkits	1.9.2	6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc5ccc(c1nn2c(nnc2nc1)Cc4cc3cccnc3cc4)cc5
InChI	InChI	1.03	InChI=1S/C20H13FN6/c21-16-6-4-14(5-7-16)18-12-23-20-25-24-19(27(20)26-18)11-13-3-8-17-15(10-13)2-1-9-22-17/h1-10,12H,11H2
InChIKey	InChI	1.03	KKIVWQQSFDGQSG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1)c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2
SMILES	CACTVS	3.385	Fc1ccc(cc1)c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc2cc(ccc2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc2cc(ccc2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)F

223532

數據於2024-08-07公開中

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