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Summary Geometry Related PDB entries

TKL

Summary

Name:	(2S)-2-{4-[(1S)-1,5-diaminopentyl]-1H-1,2,3-triazol-1-yl}-4-methylpentanoic acid
Formula:	C13 H25 N5 O2
Formal charge:	0
Formula weight:	283.37 Da
Component type:	peptide-like

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-{4-[(1S)-1,5-diaminopentyl]-1H-1,2,3-triazol-1-yl}-4-methylpentanoic acid
OpenEye OEToolkits	1.7.6	(2S)-2-[4-[(1S)-1,5-bis(azanyl)pentyl]-1,2,3-triazol-1-yl]-4-methyl-pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C(n1cc(nn1)C(CCCCN)N)CC(C)C)O
InChI	InChI	1.03	InChI=1S/C13H25N5O2/c1-9(2)7-12(13(19)20)18-8-11(16-17-18)10(15)5-3-4-6-14/h8-10,12H,3-7,14-15H2,1-2H3,(H,19,20)/t10-,12-/m0/s1
InChIKey	InChI	1.03	WSJIJIRRZCOJIG-JQWIXIFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C[C@H](n1cc(nn1)[C@@H](N)CCCCN)C(O)=O
SMILES	CACTVS	3.385	CC(C)C[CH](n1cc(nn1)[CH](N)CCCCN)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)C[C@@H](C(=O)O)n1cc(nn1)[C@H](CCCCN)N
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC(C(=O)O)n1cc(nn1)C(CCCCN)N

229380

数据于2024-12-25公开中

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