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Summary Geometry Related PDB entries

1S5

Summary

Name:	5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium
Formula:	C19 H26 N2 O2
Formal charge:	0
Formula weight:	314.422 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium
OpenEye OEToolkits	1.7.6	5-(4-azanyl-2-methyl-phenoxy)-2-hexyl-1-methyl-pyridin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1c[n+](c(cc1O)CCCCCC)C)c2ccc(N)cc2C
InChI	InChI	1.03	InChI=1S/C19H26N2O2/c1-4-5-6-7-8-16-12-17(22)19(13-21(16)3)23-18-10-9-15(20)11-14(18)2/h9-13H,4-8,20H2,1-3H3/p+1
InChIKey	InChI	1.03	YALGUPBMXZEXMF-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.370	CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(N)cc2C
SMILES	CACTVS	3.370	CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(N)cc2C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(cc2C)N
SMILES	OpenEye OEToolkits	1.7.6	CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(cc2C)N

222926

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