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Summary Geometry Related PDB entries

4L0

Summary

Name:	(4R)-1-acetyl-4-(hexyloxy)-L-proline
Synonyms:	(4R)-1-acetyl-4-(hex-5-en-1-yloxy)-L-proline (bound form)
Formula:	C13 H23 N O4
Formal charge:	0
Formula weight:	257.326 Da
Component type:	L-peptide linking

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-1-acetyl-4-(hexyloxy)-L-proline
OpenEye OEToolkits	1.9.2	(2S,4R)-1-ethanoyl-4-hexoxy-pyrrolidine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1(CC(CC1C(=O)O)OCCCCCC)C(C)=O
InChI	InChI	1.03	InChI=1S/C13H23NO4/c1-3-4-5-6-7-18-11-8-12(13(16)17)14(9-11)10(2)15/h11-12H,3-9H2,1-2H3,(H,16,17)/t11-,12+/m1/s1
InChIKey	InChI	1.03	BVWGMAOUTMUKFR-NEPJUHHUSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCO[C@@H]1C[C@H](N(C1)C(C)=O)C(O)=O
SMILES	CACTVS	3.385	CCCCCCO[CH]1C[CH](N(C1)C(C)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCCCCCO[C@@H]1C[C@H](N(C1)C(=O)C)C(=O)O
SMILES	OpenEye OEToolkits	1.9.2	CCCCCCOC1CC(N(C1)C(=O)C)C(=O)O

230744

数据于2025-01-29公开中

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