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Summary Geometry Related PDB entries

6Z0

Summary

Name:	N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
Formula:	C18 H14 F3 N5 O2
Formal charge:	0
Formula weight:	389.331 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-cyano-N-{3-[(2Z,4R)-5,5-difluoro-2-imino-4-methyl-1,3-oxazinan-4-yl]-4-fluorophenyl}pyridine-2-carboxamide
OpenEye OEToolkits	1.9.2	N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC1(F)C(NC(=[N@H])OC1)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C
InChI	InChI	1.03	InChI=1S/C18H14F3N5O2/c1-17(18(20,21)9-28-16(23)26-17)12-6-11(3-4-13(12)19)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8H,9H2,1H3,(H2,23,26)(H,25,27)/t17-/m1/s1
InChIKey	InChI	1.03	DVMUZHLUMHPCGZ-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@]1(NC(=N)OCC1(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
SMILES	CACTVS	3.385	C[C]1(NC(=N)OCC1(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	[H]/N=C\1/N[C@](C(CO1)(F)F)(C)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
SMILES	OpenEye OEToolkits	1.9.2	CC1(C(COC(=N)N1)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N

246704

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