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Summary Geometry Related PDB entries

15F

Summary

Name:	1-BENZYL-4-({[(1E)-2,2,2-TRICHLOROETHANIMIDOYL]OXY}METHYL)PYRIDINIUM
Formula:	C15 H14 Cl3 N2 O
Formal charge:	1
Formula weight:	344.643 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-benzyl-4-({[(1Z)-2,2,2-trichloroethanimidoyl]oxy}methyl)pyridinium
OpenEye OEToolkits	1.9.2	[1-(phenylmethyl)pyridin-1-ium-4-yl]methyl 2,2,2-tris(chloranyl)ethanimidate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	ClC(Cl)(Cl)C(OCc1cc[n+](cc1)Cc2ccccc2)=[N@H]
InChI	InChI	1.03	InChI=1S/C15H14Cl3N2O/c16-15(17,18)14(19)21-11-13-6-8-20(9-7-13)10-12-4-2-1-3-5-12/h1-9,19H,10-11H2/q+1/b19-14-
InChIKey	InChI	1.03	TWCUCVXJAMETKX-RGEXLXHISA-N
SMILES_CANONICAL	CACTVS	3.385	ClC(Cl)(Cl)C(=N)OCc1cc[n+](Cc2ccccc2)cc1
SMILES	CACTVS	3.385	ClC(Cl)(Cl)C(=N)OCc1cc[n+](Cc2ccccc2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	[H]/N=C(/C(Cl)(Cl)Cl)\OCc1cc[n+](cc1)Cc2ccccc2
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C[n+]2ccc(cc2)COC(=N)C(Cl)(Cl)Cl

225946

PDB entries from 2024-10-09

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