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Summary Geometry Related PDB entries

34E

Summary

Name:	(3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-valine
Formula:	C13 H27 N3 O3
Formal charge:	0
Formula weight:	273.372 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-valine
OpenEye OEToolkits	1.7.6	(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC)C(C)CN1CCN(CCOC)CC1
InChI	InChI	1.03	InChI=1S/C13H27N3O3/c1-11(12(14-2)13(17)18)10-16-6-4-15(5-7-16)8-9-19-3/h11-12,14H,4-10H2,1-3H3,(H,17,18)/t11-,12+/m1/s1
InChIKey	InChI	1.03	KSHUFKQZYPCTRB-NEPJUHHUSA-N
SMILES_CANONICAL	CACTVS	3.385	CN[C@@H]([C@H](C)CN1CCN(CCOC)CC1)C(O)=O
SMILES	CACTVS	3.385	CN[CH]([CH](C)CN1CCN(CCOC)CC1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](CN1CCN(CC1)CCOC)[C@@H](C(=O)O)NC
SMILES	OpenEye OEToolkits	1.7.6	CC(CN1CCN(CC1)CCOC)C(C(=O)O)NC

227344

数据于2024-11-13公开中

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