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Showing NP-Card for Lysyl-Glycine (NP0339522)

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Record Information
Version2.0
Created at2024-09-11 22:15:21 UTC
Updated at2024-09-11 22:15:21 UTC
NP-MRD IDNP0339522
Secondary Accession NumbersNone
Natural Product Identification
Common NameLysyl-Glycine
Description Lysyl-Glycine was first documented in 2010 (PMID: 19854288). Based on a literature review a small amount of articles have been published on Lysyl-Glycine (PMID: 39147244) (PMID: 34944874) (PMID: 23932646).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339522 (Lysyl-Glycine)


  Mrv2104 05272300472D          

 14 13  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  4  0  0  0
 11  8  2  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
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3D MOL for NP0339522 (Lysyl-Glycine)

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3D SDF for NP0339522 (Lysyl-Glycine)

  Mrv2104 05272300472D          

 14 13  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  4  0  0  0
 11  8  2  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCC(N)C(O)=NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C8H17N3O3/c9-4-2-1-3-6(10)8(14)11-5-7(12)13/h6H,1-5,9-10H2,(H,11,14)(H,12,13)

> <INCHI_KEY>
HGNRJCINZYHNOU-UHFFFAOYNA-N

> <FORMULA>
C8H17N3O3

> <MOLECULAR_WEIGHT>
203.242

> <EXACT_MASS>
203.126991419

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.71864752685633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2,6-diamino-1-hydroxyhexylidene)amino]acetic acid

> <JCHEM_LOGP>
-5.520606491555468

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.219799764452956

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4474585614814477

> <JCHEM_PKA_STRONGEST_BASIC>
10.304387607619168

> <JCHEM_POLAR_SURFACE_AREA>
121.92999999999999

> <JCHEM_REFRACTIVITY>
51.1347

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2,6-diamino-1-hydroxyhexylidene)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339522 (Lysyl-Glycine)
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PDB for NP0339522 (Lysyl-Glycine)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.286   3.437   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       9.955   1.127   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      12.622   2.667   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      16.623   3.437   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      15.289   1.127   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.288   4.977   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    9                                                       
CONECT    5    7   11                                                       
CONECT    6    3    8   10                                                  
CONECT    7    5   12   13                                                  
CONECT    8    6   11   14                                                  
CONECT    9    4                                                            
CONECT   10    6                                                            
CONECT   11    5    8                                                       
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0339522 (Lysyl-Glycine)
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SMILES for NP0339522 (Lysyl-Glycine)
NCCCCC(N)C(O)=NCC(O)=O
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INCHI for NP0339522 (Lysyl-Glycine)
InChI=1/C8H17N3O3/c9-4-2-1-3-6(10)8(14)11-5-7(12)13/h6H,1-5,9-10H2,(H,11,14)(H,12,13)
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SynonymsNot Available
Chemical FormulaC8H17N3O3
Average Mass203.2420 Da
Monoisotopic Mass203.12699 Da
IUPAC Name2-[(2,6-diamino-1-hydroxyhexylidene)amino]acetic acid
Traditional Name[(2,6-diamino-1-hydroxyhexylidene)amino]acetic acid
CAS Registry NumberNot Available
SMILES
NCCCCC(N)C(O)=NCC(O)=O
InChI Identifier
InChI=1/C8H17N3O3/c9-4-2-1-3-6(10)8(14)11-5-7(12)13/h6H,1-5,9-10H2,(H,11,14)(H,12,13)
InChI KeyHGNRJCINZYHNOU-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-5.5ChemAxon
pKa (Strongest Acidic)3.45ChemAxon
pKa (Strongest Basic)10.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area121.93 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity51.13 m³·mol⁻¹ChemAxon
Polarizability21.72 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ho SY, Yuliana ME, Chou HC, Huang LT, Chen CM: Altered purine and pentose phosphate pathway metabolism in uteroplacental insufficiency-induced intrauterine growth restriction offspring rats impair intestinal function. J Nutr Biochem. 2024 Aug 13;134:109737. doi: 10.1016/j.jnutbio.2024.109737. [PubMed:39147244  ] 
  2. Bifarin OO, Gaul DA, Sah S, Arnold RS, Ogan K, Master VA, Roberts DL, Bergquist SH, Petros JA, Edison AS, Fernandez FM: Urine-Based Metabolomics and Machine Learning Reveals Metabolites Associated with Renal Cell Carcinoma Stage. Cancers (Basel). 2021 Dec 13;13(24):6253. doi: 10.3390/cancers13246253. [PubMed:34944874  ] 
  3. Yim CB, Mikkola K, Fagerholm V, Elomaa VV, Ishizu T, Rajander J, Schlesinger J, Roivainen A, Nuutila P, Solin O: Synthesis and preclinical characterization of [64Cu]NODAGA-MAL-exendin-4 with a Nepsilon-maleoyl-L-lysyl-glycine linkage. Nucl Med Biol. 2013 Nov;40(8):1006-12. doi: 10.1016/j.nucmedbio.2013.06.012. Epub  2013 Aug 8. [PubMed:23932646  ] 
  4. Ostaszewska T, Kamaszewski M, Grochowski P, Dabrowski K, Verri T, Aksakal E, Szatkowska I, Nowak Z, Dobosz S: The effect of peptide absorption on PepT1 gene expression and digestive system hormones in rainbow trout (Oncorhynchus mykiss). Comp Biochem Physiol A Mol Integr Physiol. 2010 Jan;155(1):107-14. doi:  10.1016/j.cbpa.2009.10.017. Epub 2009 Oct 22. [PubMed:19854288  ]