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Summary Geometry Related PDB entries

Obsolete: TBM

Summary

Name:	4-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE
Formula:	C11 H21 N O3
Formal charge:	0
Formula weight:	215.289 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[(2E)-but-2-en-1-yl]-2,4,5-trideoxy-2-(dimethylamino)-L-xylonic acid
OpenEye OEToolkits	1.5.0	(E,2S,3R,4R)-2-dimethylamino-3-hydroxy-4-methyl-oct-6-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N(C)C)C(O)C(C/C=C/C)C
SMILES_CANONICAL	CACTVS	3.341	C/C=C/C[C@@H](C)[C@@H](O)[C@H](N(C)C)C(O)=O
SMILES	CACTVS	3.341	CC=CC[CH](C)[CH](O)[CH](N(C)C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C\C=C\C[C@@H](C)[C@H]([C@@H](C(=O)O)N(C)C)O
SMILES	OpenEye OEToolkits	1.5.0	CC=CCC(C)C(C(C(=O)O)N(C)C)O
InChI	InChI	1.03	InChI=1S/C11H21NO3/c1-5-6-7-8(2)10(13)9(11(14)15)12(3)4/h5-6,8-10,13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9+,10-/m1/s1
InChIKey	InChI	1.03	COYQGLCTWTYPNM-RNWMEYJFSA-N

222415

PDB entries from 2024-07-10

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