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Summary Geometry Related PDB entries

MZV

Summary

Name:	3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
Formula:	C20 H13 F3 N6 O
Formal charge:	0
Formula weight:	410.352 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(cc(cc(C(Nc2cc(c1nnnn1)ccc2)=O)c3)C(F)(F)F)c4ncccc4
InChI	InChI	1.03	InChI=1S/C20H13F3N6O/c21-20(22,23)15-9-13(17-6-1-2-7-24-17)8-14(10-15)19(30)25-16-5-3-4-12(11-16)18-26-28-29-27-18/h1-11H,(H,25,30)(H,26,27,28,29)
InChIKey	InChI	1.03	AFOAIUFQFZTYOF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1cc(cc(c1)c2ccccn2)C(=O)Nc3cccc(c3)c4[nH]nnn4
SMILES	CACTVS	3.385	FC(F)(F)c1cc(cc(c1)c2ccccn2)C(=O)Nc3cccc(c3)c4[nH]nnn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccnc(c1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3cccc(c3)c4[nH]nnn4
SMILES	OpenEye OEToolkits	2.0.7	c1ccnc(c1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3cccc(c3)c4[nH]nnn4

218853

数据于2024-04-24公开中

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