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Summary Geometry Related PDB entries

XRV

Summary

Name:	7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Formula:	C15 H12 F N7
Formal charge:	0
Formula weight:	309.301 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
OpenEye OEToolkits	2.0.7	7-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1~{H}-[1,2,3]triazolo[4,5-b]pyridin-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(cc1)n2cc(cn2)Cc3cc(nc4c3nnn4)N)F
InChI	InChI	1.03	InChI=1S/C15H12FN7/c16-11-1-3-12(4-2-11)23-8-9(7-18-23)5-10-6-13(17)19-15-14(10)20-22-21-15/h1-4,6-8H,5H2,(H3,17,19,20,21,22)
InChIKey	InChI	1.03	JHOLDMZREIBHGM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cc(Cc2cnn(c2)c3ccc(F)cc3)c4[nH]nnc4n1
SMILES	CACTVS	3.385	Nc1cc(Cc2cnn(c2)c3ccc(F)cc3)c4[nH]nnc4n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1n2cc(cn2)Cc3cc(nc4c3[nH]nn4)N)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1n2cc(cn2)Cc3cc(nc4c3[nH]nn4)N)F

222415

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