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Summary Geometry Related PDB entries

1Q5

Summary

Name:	3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine
Formula:	C21 H30 N2 O
Formal charge:	0
Formula weight:	326.476 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine
OpenEye OEToolkits	1.7.6	3,6-dimethyl-N-pentan-3-yl-2-(2,4,6-trimethylphenoxy)pyridin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1c(cc(cc1C)C)C)c2nc(cc(c2C)NC(CC)CC)C
InChI	InChI	1.03	InChI=1S/C21H30N2O/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3,(H,22,23)
InChIKey	InChI	1.03	VIZBSVDBNLAVAW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
SMILES	CACTVS	3.370	CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCC(CC)Nc1cc(nc(c1C)Oc2c(cc(cc2C)C)C)C
SMILES	OpenEye OEToolkits	1.7.6	CCC(CC)Nc1cc(nc(c1C)Oc2c(cc(cc2C)C)C)C

223166

數據於2024-07-31公開中

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