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Summary Geometry Related PDB entries

25V

Summary

Name:	N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide
Formula:	C18 H16 N2 O2
Formal charge:	0
Formula weight:	292.332 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide
OpenEye OEToolkits	1.7.6	N-[3-(2-methyl-1-oxidanidyl-quinolin-1-ium-4-yl)phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc3cccc(c2c1c(cccc1)[n+]([O-])c(c2)C)c3)C
InChI	InChI	1.03	InChI=1S/C18H16N2O2/c1-12-10-17(16-8-3-4-9-18(16)20(12)22)14-6-5-7-15(11-14)19-13(2)21/h3-11H,1-2H3,(H,19,21)
InChIKey	InChI	1.03	YSGOTUAMXVUKOD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)Nc1cccc(c1)c2cc(C)[n+]([O-])c3ccccc23
SMILES	CACTVS	3.385	CC(=O)Nc1cccc(c1)c2cc(C)[n+]([O-])c3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(c2ccccc2[n+]1[O-])c3cccc(c3)NC(=O)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(c2ccccc2[n+]1[O-])c3cccc(c3)NC(=O)C

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