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Summary Geometry Related PDB entries

G1H

Summary

Name:	2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
Formula:	C16 H16 F3 N3 O4
Formal charge:	0
Formula weight:	371.311 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H16F3N3O4/c1-8-4-3-5-9(2)21(8)15-20-14(23)11-6-10(16(17,18)19)7-12(22(24)25)13(11)26-15/h6-9H,3-5H2,1-2H3/t8-,9+
InChIKey	InChI	1.03	AFGNZAKVTALLAQ-DTORHVGOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCC[C@@H](C)N1C2=NC(=O)c3cc(cc(c3O2)[N+]([O-])=O)C(F)(F)F
SMILES	CACTVS	3.385	C[CH]1CCC[CH](C)N1C2=NC(=O)c3cc(cc(c3O2)[N+]([O-])=O)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H]1CCC[C@@H](N1C2=NC(=O)c3cc(cc(c3O2)[N+](=O)[O-])C(F)(F)F)C
SMILES	OpenEye OEToolkits	2.0.6	CC1CCCC(N1C2=NC(=O)c3cc(cc(c3O2)[N+](=O)[O-])C(F)(F)F)C

222624

數據於2024-07-17公開中

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