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Summary Geometry Related PDB entries

YI8

Summary

Name:	(5M)-5-(1H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole
Formula:	C15 H8 F3 N5 O
Formal charge:	0
Formula weight:	331.252 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5M)-5-(1H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole
OpenEye OEToolkits	2.0.7	5-(1~{H}-1,2,3,4-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccc(cc1)c1onc2ccc(cc12)c1nnn[NH]1
InChI	InChI	1.06	InChI=1S/C15H8F3N5O/c16-15(17,18)10-4-1-8(2-5-10)13-11-7-9(14-19-22-23-20-14)3-6-12(11)21-24-13/h1-7H,(H,19,20,22,23)
InChIKey	InChI	1.06	JAPDOBATQZBKTD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccc(cc1)c2onc3ccc(cc23)c4[nH]nnn4
SMILES	CACTVS	3.385	FC(F)(F)c1ccc(cc1)c2onc3ccc(cc23)c4[nH]nnn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c3cc(ccc3no2)c4[nH]nnn4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c3cc(ccc3no2)c4[nH]nnn4)C(F)(F)F

250835

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