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Summary Geometry Related PDB entries

E9L

Summary

Name:	(1S)-1-methyl-7-(4-methylphenyl)-5-oxo-1,5-dihydro-1,6-naphthyridin-1-ium
Formula:	C16 H15 N2 O
Formal charge:	1
Formula weight:	251.303 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1-methyl-7-(4-methylphenyl)-5-oxo-1,5-dihydro-1,6-naphthyridin-1-ium
OpenEye OEToolkits	1.7.6	1-methyl-7-(4-methylphenyl)-1H-1,6-naphthyridin-1-ium-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2N=C(C=C1C2=CC=C[NH+]1C)c3ccc(cc3)C
InChI	InChI	1.03	InChI=1S/C16H14N2O/c1-11-5-7-12(8-6-11)14-10-15-13(16(19)17-14)4-3-9-18(15)2/h3-10H,1-2H3/p+1
InChIKey	InChI	1.03	GDYXASJFPBVBDV-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	C[NH+]1C=CC=C2C(=O)N=C(C=C12)c3ccc(C)cc3
SMILES	CACTVS	3.385	C[NH+]1C=CC=C2C(=O)N=C(C=C12)c3ccc(C)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)C2=NC(=O)C3=CC=C[NH+](C3=C2)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)C2=NC(=O)C3=CC=C[NH+](C3=C2)C

248335

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