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Summary Geometry Related PDB entries

LQ9

Summary

Name:	~{N}-[(1~{S})-1-[3-(2-methoxypyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
Formula:	C16 H15 F3 N6 O3
Formal charge:	0
Formula weight:	396.324 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[(1~{S})-1-[3-(2-methoxypyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H15F3N6O3/c1-8(21-14(26)10-7-11(16(17,18)19)23-25(10)2)15-22-13(24-28-15)9-4-5-20-12(6-9)27-3/h4-8H,1-3H3,(H,21,26)/t8-/m0/s1
InChIKey	InChI	1.06	HBUQPGAOVFRJMM-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(ccn1)c2noc(n2)[C@H](C)NC(=O)c3cc(nn3C)C(F)(F)F
SMILES	CACTVS	3.385	COc1cc(ccn1)c2noc(n2)[CH](C)NC(=O)c3cc(nn3C)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1nc(no1)c2ccnc(c2)OC)NC(=O)c3cc(nn3C)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(c1nc(no1)c2ccnc(c2)OC)NC(=O)c3cc(nn3C)C(F)(F)F

222415

數據於2024-07-10公開中

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