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Summary Geometry Related PDB entries

B8R

Summary

Name:	(2S,10R)-2,10-diamino-11-(dimethylamino)-11-oxoundecanoic acid
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	(2S,10R)-2,10-diamino-11-(dimethylamino)-11-oxoundecanoic acid
OpenEye OEToolkits	2.0.6	(2~{S},10~{R})-2,10-bis(azanyl)-11-(dimethylamino)-11-oxidanylidene-undecanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C(CCCCCCCC(N)C(=O)N(C)C)N)(=O)O
InChI	InChI	1.03	InChI=1S/C13H27N3O3/c1-16(2)12(17)10(14)8-6-4-3-5-7-9-11(15)13(18)19/h10-11H,3-9,14-15H2,1-2H3,(H,18,19)/t10-,11+/m1/s1
InChIKey	InChI	1.03	DSPAEOWBCAUTMS-MNOVXSKESA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)[C@H](N)CCCCCCC[C@H](N)C(O)=O
SMILES	CACTVS	3.385	CN(C)C(=O)[CH](N)CCCCCCC[CH](N)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN(C)C(=O)[C@@H](CCCCCCC[C@@H](C(=O)O)N)N
SMILES	OpenEye OEToolkits	2.0.6	CN(C)C(=O)C(CCCCCCCC(C(=O)O)N)N

225158

PDB entries from 2024-09-18

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