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Summary Geometry Related PDB entries

Q14

Summary

Name:	6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)methoxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine
Formula:	C18 H27 N5 O2
Formal charge:	0
Formula weight:	345.439 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)methoxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine
OpenEye OEToolkits	1.7.6	6-[[(3S)-4-azanyl-3-[(6-azanyl-4-methyl-pyridin-2-yl)methoxy]butoxy]methyl]-4-methyl-pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(N)cc(cc1COCCC(OCc2nc(N)cc(c2)C)CN)C
InChI	InChI	1.03	InChI=1S/C18H27N5O2/c1-12-5-14(22-17(20)7-12)10-24-4-3-16(9-19)25-11-15-6-13(2)8-18(21)23-15/h5-8,16H,3-4,9-11,19H2,1-2H3,(H2,20,22)(H2,21,23)/t16-/m0/s1
InChIKey	InChI	1.03	ZLWWYKPNQBCOKF-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1cc(N)nc(COCC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
SMILES	CACTVS	3.370	Cc1cc(N)nc(COCC[CH](CN)OCc2cc(C)cc(N)n2)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)COCC[C@@H](CN)OCc2cc(cc(n2)N)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)COCCC(CN)OCc2cc(cc(n2)N)C

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건을2024-07-24부터공개중

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