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Summary Geometry Related PDB entries

1H5

Summary

Name:	N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-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	N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
OpenEye OEToolkits	1.7.6	N-[3-[(4S,5R)-2-azanyl-5-fluoranyl-4-(fluoranylmethyl)-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	FCC1(N=C(OCC1F)N)c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F
InChI	InChI	1.03	InChI=1S/C18H14F3N5O2/c19-9-18(15(21)8-28-17(23)26-18)12-5-11(2-3-13(12)20)25-16(27)14-4-1-10(6-22)7-24-14/h1-5,7,15H,8-9H2,(H2,23,26)(H,25,27)/t15-,18+/m0/s1
InChIKey	InChI	1.03	MMPPCMJOPZGPPA-MAUKXSAKSA-N
SMILES_CANONICAL	CACTVS	3.370	NC1=N[C@@](CF)([C@@H](F)CO1)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
SMILES	CACTVS	3.370	NC1=N[C](CF)([CH](F)CO1)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3([C@H](COC(=N3)N)F)CF)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(C(COC(=N3)N)F)CF)F

223532

數據於2024-08-07公開中

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