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Summary Geometry Related PDB entries

1HL

Summary

Name:	N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:	C19 H15 F4 N5 O2
Formal charge:	0
Formula weight:	421.348 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
OpenEye OEToolkits	1.7.6	N-[3-[(4S,6S)-2-azanyl-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(C)C3)N
InChI	InChI	1.03	InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
InChIKey	InChI	1.03	MELQHVBGGSKVJQ-YJBOKZPZSA-N
SMILES_CANONICAL	CACTVS	3.370	C[C@]1(C[C@H](OC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
SMILES	CACTVS	3.370	C[C]1(C[CH](OC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@]1(C[C@H](OC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
SMILES	OpenEye OEToolkits	1.7.6	CC1(CC(OC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N

227111

數據於2024-11-06公開中

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