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Showing NP-Card for Aspartylysine (NP0334737)

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Record Information
Version2.0
Created at2024-09-10 19:44:46 UTC
Updated at2024-09-10 19:44:47 UTC
NP-MRD IDNP0334737
Secondary Accession NumbersNone
Natural Product Identification
Common NameAspartylysine
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334737 (Aspartylysine)


  Mrv0541 02231220182D          

 18 17  0  0  1  0            999 V2000
   14.7017   -4.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5595   -4.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4161   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4174   -4.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7029   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8451   -3.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7017   -7.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9885   -4.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1307   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1307   -4.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4161   -5.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4161   -6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7017   -6.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2741   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5595   -4.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4161   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9885   -4.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7029   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
 10  6  1  1  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
 17  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
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3D MOL for NP0334737 (Aspartylysine)

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3D SDF for NP0334737 (Aspartylysine)

  Mrv0541 02231220182D          

 18 17  0  0  1  0            999 V2000
   14.7017   -4.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5595   -4.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4161   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4174   -4.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7029   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8451   -3.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7017   -7.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9885   -4.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1307   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1307   -4.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4161   -5.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4161   -6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7017   -6.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2741   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5595   -4.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4161   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9885   -4.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7029   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
 10  6  1  1  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
 17  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334737

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCC[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-8(14)5-6(12)9(15)16/h6-7H,1-5,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6-,7-/m0/s1

> <INCHI_KEY>
QGNYWQOMJSTUQZ-BQBZGAKWSA-N

> <FORMULA>
C10H19N3O5

> <MOLECULAR_WEIGHT>
261.275

> <EXACT_MASS>
261.132470733

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.215854819202896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(3S)-3-amino-3-carboxypropanamido]hexanoic acid

> <ALOGPS_LOGP>
-4.07

> <JCHEM_LOGP>
-6.4133430177957855

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.684373669006159

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8801141258081282

> <JCHEM_PKA_STRONGEST_BASIC>
10.212679648406661

> <JCHEM_POLAR_SURFACE_AREA>
155.74

> <JCHEM_REFRACTIVITY>
61.14230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-[(3S)-3-amino-3-carboxypropanamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334737 (Aspartylysine)
Download
PDB for NP0334737 (Aspartylysine)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      27.443  -7.769   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      32.778  -9.309   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      28.777  -5.459   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      38.112  -7.769   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      36.779  -5.459   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      31.444  -6.999   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      27.443 -13.929   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      35.445  -9.309   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      30.111  -9.309   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.111  -7.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.777 -10.079   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.777 -11.619   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.443 -12.389   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.112  -6.999   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.778  -7.769   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.777  -6.999   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.445  -7.769   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.779  -6.999   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   18                                                            
CONECT    5   18                                                            
CONECT    6   10   15                                                       
CONECT    7   13                                                            
CONECT    8   17                                                            
CONECT    9   10   11                                                       
CONECT   10    6    9   16                                                  
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13    7   12                                                       
CONECT   14   15   17                                                       
CONECT   15    2    6   14                                                  
CONECT   16    1    3   10                                                  
CONECT   17    8   14   18                                                  
CONECT   18    4    5   17                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

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3D PDB for NP0334737 (Aspartylysine)
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SMILES for NP0334737 (Aspartylysine)
NCCCC[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O
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INCHI for NP0334737 (Aspartylysine)
InChI=1S/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-8(14)5-6(12)9(15)16/h6-7H,1-5,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6-,7-/m0/s1
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View in JSmol
Synonyms
ValueSource
Asp-lysHMDB
AspartyllysineHMDB
beta-Aspartyl-epsilon-lysineHMDB
e-(b-Aspartyl)lysineHMDB
e-(b-L-Aspartyl)-L-lysineHMDB
epsilon-(b-Aspartyl)lysineHMDB
epsilon-(b-L-Aspartyl)-L-lysineHMDB
N-epsilon-(beta-Aspartyl)lysineHMDB
N6-L-beta-Aspartyl-L-lysineHMDB
Ne-(b-aspartyl)-L-lysineHMDB
N6-b-AspartyllysineGenerator
N6-Β-aspartyllysineGenerator
Chemical FormulaC10H19N3O5
Average Mass261.2750 Da
Monoisotopic Mass261.13247 Da
IUPAC Name(2S)-6-amino-2-[(3S)-3-amino-3-carboxypropanamido]hexanoic acid
Traditional Name(2S)-6-amino-2-[(3S)-3-amino-3-carboxypropanamido]hexanoic acid
CAS Registry NumberNot Available
SMILES
NCCCC[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-8(14)5-6(12)9(15)16/h6-7H,1-5,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6-,7-/m0/s1
InChI KeyQGNYWQOMJSTUQZ-BQBZGAKWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassPeptidomimetics  
Sub ClassHybrid peptides  
Direct ParentHybrid peptides  
Alternative Parents
Substituents
  • Hybrid peptide
    • 

  • Asparagine or derivatives
    • 

  • N-acyl-alpha-amino acid
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • N-acyl-l-alpha-amino acid
    • 

  • Alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • L-alpha-amino acid
    • 

  • Medium-chain fatty acid
    • 

  • Amino fatty acid
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • N-acyl-amine
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Fatty amide
    • 

  • Amino acid
    • 

  • Secondary carboxylic acid amide
    • 

  • Amino acid or derivatives
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Primary amine
    • 

  • Amine
    • 

  • Organic oxide
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-4.1ALOGPS
logP-6.4ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.88ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.74 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity61.14 m³·mol⁻¹ChemAxon
Polarizability26.22 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 IDFDB023570  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound165361  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available