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Summary Geometry Related PDB entries

1H7

Summary

Name:	N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:	C18 H15 F2 N5 O2
Formal charge:	0
Formula weight:	371.341 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
OpenEye OEToolkits	1.7.6	N-[3-[(4R,5R)-2-azanyl-5-fluoranyl-4-methyl-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	FC1C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C
InChI	InChI	1.03	InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1
InChIKey	InChI	1.03	ALKHFUPBQSAGMS-MAUKXSAKSA-N
SMILES_CANONICAL	CACTVS	3.370	C[C@@]1(N=C(N)OC[C@@H]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
SMILES	CACTVS	3.370	C[C]1(N=C(N)OC[CH]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@]1([C@H](COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
SMILES	OpenEye OEToolkits	1.7.6	CC1(C(COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N

223532

数据于2024-08-07公开中

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