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Summary Geometry Related PDB entries

XN9

Summary

Name:	5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol
Formula:	C14 H12 F N5 O
Formal charge:	0
Formula weight:	285.276 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol
OpenEye OEToolkits	2.0.7	5-fluoranyl-2-[[[3-(4~{H}-1,2,4-triazol-3-yl)pyridin-2-yl]amino]methyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(CNc2ncccc2c2nnc[NH]2)c(O)c1
InChI	InChI	1.06	InChI=1S/C14H12FN5O/c15-10-4-3-9(12(21)6-10)7-17-13-11(2-1-5-16-13)14-18-8-19-20-14/h1-6,8,21H,7H2,(H,16,17)(H,18,19,20)
InChIKey	InChI	1.06	QRRUXNVQGIXBIR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(F)ccc1CNc2ncccc2c3[nH]cnn3
SMILES	CACTVS	3.385	Oc1cc(F)ccc1CNc2ncccc2c3[nH]cnn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(nc1)NCc2ccc(cc2O)F)c3[nH]cnn3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(nc1)NCc2ccc(cc2O)F)c3[nH]cnn3

222415

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