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Summary Geometry Related PDB entries

FI0

Summary

Name:	(2R,3S)-3-amino-1-{[(2S)-2-methylbutyl]amino}-4-phenylbutan-2-ol
Formula:	C15 H26 N2 O
Formal charge:	0
Formula weight:	250.38 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,3S)-3-amino-1-{[(2S)-2-methylbutyl]amino}-4-phenylbutan-2-ol
OpenEye OEToolkits	1.7.2	(2R,3S)-3-azanyl-1-[[(2S)-2-methylbutyl]amino]-4-phenyl-butan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(C(N)Cc1ccccc1)CNCC(C)CC
InChI	InChI	1.03	InChI=1S/C15H26N2O/c1-3-12(2)10-17-11-15(18)14(16)9-13-7-5-4-6-8-13/h4-8,12,14-15,17-18H,3,9-11,16H2,1-2H3/t12-,14-,15+/m0/s1
InChIKey	InChI	1.03	BCCHGVZYNCKDJB-AEGPPILISA-N
SMILES_CANONICAL	CACTVS	3.370	CC[C@H](C)CNC[C@@H](O)[C@@H](N)Cc1ccccc1
SMILES	CACTVS	3.370	CC[CH](C)CNC[CH](O)[CH](N)Cc1ccccc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CC[C@H](C)CNC[C@H]([C@H](Cc1ccccc1)N)O
SMILES	OpenEye OEToolkits	1.7.2	CCC(C)CNCC(C(Cc1ccccc1)N)O

222415

PDB entries from 2024-07-10

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