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Summary Geometry Related PDB entries

F47

Summary

Name:	4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol
Formula:	C17 H12 F N5 O
Formal charge:	0
Formula weight:	321.308 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc4ccc(c1nn2c(nnc2nc1)Cc3ccc(O)cc3)cc4
InChI	InChI	1.03	InChI=1S/C17H12FN5O/c18-13-5-3-12(4-6-13)15-10-19-17-21-20-16(23(17)22-15)9-11-1-7-14(24)8-2-11/h1-8,10,24H,9H2
InChIKey	InChI	1.03	NBRHZLRAQNRJSZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(Cc2nnc3ncc(nn23)c4ccc(F)cc4)cc1
SMILES	CACTVS	3.385	Oc1ccc(Cc2nnc3ncc(nn23)c4ccc(F)cc4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1Cc2nnc3n2nc(cn3)c4ccc(cc4)F)O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1Cc2nnc3n2nc(cn3)c4ccc(cc4)F)O

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