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Summary Geometry Related PDB entries

VFY

Summary

Name:	methyl (4R)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
Formula:	C16 H15 F3 N2 O4
Formal charge:	0
Formula weight:	356.297 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	methyl (4R)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
OpenEye OEToolkits	3.1.0.0	methyl (4~{R})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=[N+]([O-])C=1C(C(=C(C)NC=1C)C(=O)OC)c1ccccc1C(F)(F)F
InChI	InChI	1.06	InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3/t13-/m1/s1
InChIKey	InChI	1.06	ZFLWDHHVRRZMEI-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)C1=C(C)NC(=C([C@@H]1c2ccccc2C(F)(F)F)[N+]([O-])=O)C
SMILES	CACTVS	3.385	COC(=O)C1=C(C)NC(=C([CH]1c2ccccc2C(F)(F)F)[N+]([O-])=O)C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1=C([C@H](C(=C(N1)C)[N+](=O)[O-])c2ccccc2C(F)(F)F)C(=O)OC
SMILES	OpenEye OEToolkits	3.1.0.0	CC1=C(C(C(=C(N1)C)[N+](=O)[O-])c2ccccc2C(F)(F)F)C(=O)OC

253795

PDB entries from 2026-05-20

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