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Summary Geometry Related PDB entries

5QQ

Summary

Name:	6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
Formula:	C20 H11 F3 N6
Formal charge:	0
Formula weight:	392.337 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H11F3N6/c21-15-6-3-12(4-7-15)17-11-25-19-27-26-18(29(19)28-17)20(22,23)14-5-8-16-13(10-14)2-1-9-24-16/h1-11H
InChIKey	InChI	1.03	XQEJWZGYFBXKIF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1)c2cnc3nnc(n3n2)C(F)(F)c4ccc5ncccc5c4
SMILES	CACTVS	3.385	Fc1ccc(cc1)c2cnc3nnc(n3n2)C(F)(F)c4ccc5ncccc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1cc2cc(ccc2nc1)C(c3nnc4n3nc(cn4)c5ccc(cc5)F)(F)F
SMILES	OpenEye OEToolkits	2.0.4	c1cc2cc(ccc2nc1)C(c3nnc4n3nc(cn4)c5ccc(cc5)F)(F)F

222415

PDB entries from 2024-07-10

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