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Showing NP-Card for Kinetensin 1-3 (NP0339134)

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Record Information
Version2.0
Created at2024-09-11 19:50:41 UTC
Updated at2024-09-11 19:50:41 UTC
NP-MRD IDNP0339134
Secondary Accession NumbersNone
Natural Product Identification
Common NameKinetensin 1-3
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339134 (Kinetensin 1-3)


  Mrv0541 02251208132D          

 25 24  0  0  1  0            999 V2000
   17.9655  -16.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9655  -17.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2509  -17.4144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2509  -18.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5365  -17.0019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8220  -17.4144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5365  -16.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2509  -15.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8220  -15.7644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1075  -16.1769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1075  -17.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3931  -15.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3931  -14.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6786  -16.1769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6786  -17.0019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3931  -17.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3931  -18.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1075  -18.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1075  -19.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8220  -19.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5365  -19.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8220  -20.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9642  -17.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9642  -18.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2496  -17.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
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3D MOL for NP0339134 (Kinetensin 1-3)

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3D SDF for NP0339134 (Kinetensin 1-3)

  Mrv0541 02251208132D          

 25 24  0  0  1  0            999 V2000
   17.9655  -16.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9655  -17.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2509  -17.4144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2509  -18.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5365  -17.0019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8220  -17.4144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5365  -16.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2509  -15.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8220  -15.7644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1075  -16.1769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1075  -17.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3931  -15.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3931  -14.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6786  -16.1769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6786  -17.0019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3931  -17.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3931  -18.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1075  -18.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1075  -19.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8220  -19.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5365  -19.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8220  -20.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9642  -17.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9642  -18.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2496  -17.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339134

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H30N6O4/c1-4-8(2)11(16)13(23)20-9(3)12(22)21-10(14(24)25)6-5-7-19-15(17)18/h8-11H,4-7,16H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)(H4,17,18,19)/t8-,9-,10+,11-/m0/s1

> <INCHI_KEY>
JXUGDUWBMKIJDC-MMWGEVLESA-N

> <FORMULA>
C15H30N6O4

> <MOLECULAR_WEIGHT>
358.4365

> <EXACT_MASS>
358.232853478

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.86136498964025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-2.85

> <JCHEM_LOGP>
-2.8861270700943757

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.688725589940312

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4051879616783385

> <JCHEM_PKA_STRONGEST_BASIC>
11.984914212132539

> <JCHEM_POLAR_SURFACE_AREA>
183.42

> <JCHEM_REFRACTIVITY>
102.11449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339134 (Kinetensin 1-3)
Download
PDB for NP0339134 (Kinetensin 1-3)
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      33.536 -30.197   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.536 -31.737   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.202 -32.507   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.202 -34.047   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.868 -31.737   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      29.534 -32.507   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      30.868 -30.197   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      32.202 -29.427   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      29.534 -29.427   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      28.201 -30.197   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.201 -31.737   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.867 -29.427   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      26.867 -27.887   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      25.533 -30.197   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      25.533 -31.737   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.867 -32.507   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.867 -34.047   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.201 -34.817   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      28.201 -36.357   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      29.534 -37.127   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      30.868 -36.357   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      29.534 -38.667   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      24.200 -32.507   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      24.200 -34.047   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      22.866 -31.737   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

Download
3D PDB for NP0339134 (Kinetensin 1-3)
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SMILES for NP0339134 (Kinetensin 1-3)
CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(N)=N)C(O)=O
Download
INCHI for NP0339134 (Kinetensin 1-3)
InChI=1S/C15H30N6O4/c1-4-8(2)11(16)13(23)20-9(3)12(22)21-10(14(24)25)6-5-7-19-15(17)18/h8-11H,4-7,16H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)(H4,17,18,19)/t8-,9-,10+,11-/m0/s1
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View in JSmol
Synonyms
ValueSource
KT(1-3)HMDB
Chemical FormulaC15H30N6O4
Average Mass358.4365 Da
Monoisotopic Mass358.23285 Da
IUPAC Name(2R)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanoic acid
Traditional Name(2R)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanoic acid
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(N)=N)C(O)=O
InChI Identifier
InChI=1S/C15H30N6O4/c1-4-8(2)11(16)13(23)20-9(3)12(22)21-10(14(24)25)6-5-7-19-15(17)18/h8-11H,4-7,16H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)(H4,17,18,19)/t8-,9-,10+,11-/m0/s1
InChI KeyJXUGDUWBMKIJDC-MMWGEVLESA-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentOligopeptides  
Alternative Parents
Substituents
  • Alpha-oligopeptide
    • 

  • Isoleucine or derivatives
    • 

  • N-acyl-alpha-amino acid
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • Alanine or derivatives
    • 

  • N-substituted-alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • Branched fatty acid
    • 

  • Fatty amide
    • 

  • N-acyl-amine
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Amino acid or derivatives
    • 

  • Carboxamide group
    • 

  • Amino acid
    • 

  • Guanidine
    • 

  • Secondary carboxylic acid amide
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Carboximidamide
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Primary amine
    • 

  • Amine
    • 

  • 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-2.8ALOGPS
logP-2.9ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.41ChemAxon
pKa (Strongest Basic)11.98ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area183.42 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity102.11 m³·mol⁻¹ChemAxon
Polarizability37.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029230  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481564  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available