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Summary Geometry Related PDB entries

LOV

Summary

Name:	5-AMINO-4-HYDROXY-2-ISOPROPYL-7-METHYL-OCTANOIC ACID
Formula:	C12 H25 N O3
Formal charge:	0
Formula weight:	231.332 Da
Component type:	peptide-like

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S,4S,5S)-5-amino-4-hydroxy-7-methyl-2-(propan-2-yl)octanoic acid
OpenEye OEToolkits	1.7.0	(2S,4S,5S)-5-azanyl-4-hydroxy-7-methyl-2-propan-2-yl-octanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(C(C)C)CC(O)C(N)CC(C)C
SMILES_CANONICAL	CACTVS	3.370	CC(C)C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(O)=O
SMILES	CACTVS	3.370	CC(C)C[CH](N)[CH](O)C[CH](C(C)C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)O)O)N
SMILES	OpenEye OEToolkits	1.7.0	CC(C)CC(C(CC(C(C)C)C(=O)O)O)N
InChI	InChI	1.03	InChI=1S/C12H25NO3/c1-7(2)5-10(13)11(14)6-9(8(3)4)12(15)16/h7-11,14H,5-6,13H2,1-4H3,(H,15,16)/t9-,10-,11-/m0/s1
InChIKey	InChI	1.03	MDQDVSMXVRRCRT-DCAQKATOSA-N

220113

PDB entries from 2024-05-22

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