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Showing NP-Card for (2s)-2,5-diamino-6-oxoheptanoic acid (NP0295072)

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Record Information
Version2.0
Created at2022-09-10 03:53:11 UTC
Updated at2022-09-10 03:53:11 UTC
NP-MRD IDNP0295072
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-2,5-diamino-6-oxoheptanoic acid
DescriptionSCHEMBL17164633 belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. (2s)-2,5-diamino-6-oxoheptanoic acid is found in Bistorta bistortoides. Based on a literature review very few articles have been published on SCHEMBL17164633.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0295072 ((2s)-2,5-diamino-6-oxoheptanoic acid)


  Mrv1652309102205532D          

 12 11  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   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
    2.4750    0.6039    0.0000 N   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
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   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
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for NP0295072 ((2s)-2,5-diamino-6-oxoheptanoic acid)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
    3.3308    0.8501    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969   -0.4028    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -1.4374    0.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -0.3962   -0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1120   -1.6620   -0.9927 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    0.1093    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    0.0561   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996    0.5298    0.3034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3148   -0.3105    1.4602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    0.3606   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324   -0.4063   -0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185    1.0568   -1.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    1.5684   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    0.6745    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    1.3627    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    0.3318   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -2.4778   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -1.7735   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    1.1080    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.6607    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -0.9917   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761    0.6575   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    1.5817    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -0.5830    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365   -1.1749    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    2.0294   -1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 12  1  0
 10 11  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  6
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  1
  9 24  1  0
  9 25  1  0
 12 26  1  0
M  END
Download

3D SDF for NP0295072 ((2s)-2,5-diamino-6-oxoheptanoic acid)


  Mrv1652309102205532D          

 12 11  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   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
    2.4750    0.6039    0.0000 N   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
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   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
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295072

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O3/c1-4(10)5(8)2-3-6(9)7(11)12/h5-6H,2-3,8-9H2,1H3,(H,11,12)/t5?,6-/m0/s1

> <INCHI_KEY>
ZKEKFTZCGWFNSA-GDVGLLTNSA-N

> <FORMULA>
C7H14N2O3

> <MOLECULAR_WEIGHT>
174.2

> <EXACT_MASS>
174.100442319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.901997132731456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,5-diamino-6-oxoheptanoic acid

> <JCHEM_LOGP>
-3.583551319580475

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.461083251676794

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.351875594982661

> <JCHEM_PKA_STRONGEST_BASIC>
9.351824929383632

> <JCHEM_POLAR_SURFACE_AREA>
106.41000000000001

> <JCHEM_REFRACTIVITY>
42.5895

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,5-diamino-6-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0295072 ((2s)-2,5-diamino-6-oxoheptanoic acid)

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PDB for NP0295072 ((2s)-2,5-diamino-6-oxoheptanoic acid)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.286   4.977   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.620   1.127   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       8.621   4.977   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0295072 ((2s)-2,5-diamino-6-oxoheptanoic acid)
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SMILES for NP0295072 ((2s)-2,5-diamino-6-oxoheptanoic acid)
CC(=O)C(N)CC[C@H](N)C(O)=O
Download
INCHI for NP0295072 ((2s)-2,5-diamino-6-oxoheptanoic acid)
InChI=1S/C7H14N2O3/c1-4(10)5(8)2-3-6(9)7(11)12/h5-6H,2-3,8-9H2,1H3,(H,11,12)/t5?,6-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H14N2O3
Average Mass174.2000 Da
Monoisotopic Mass174.10044 Da
IUPAC Name(2S)-2,5-diamino-6-oxoheptanoic acid
Traditional Name(2S)-2,5-diamino-6-oxoheptanoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)C(N)CC[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C7H14N2O3/c1-4(10)5(8)2-3-6(9)7(11)12/h5-6H,2-3,8-9H2,1H3,(H,11,12)/t5?,6-/m0/s1
InChI KeyZKEKFTZCGWFNSA-GDVGLLTNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bistorta bistortoidesLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentL-alpha-amino acids  
Alternative Parents
Substituents
  • L-alpha-amino acid
    • 

  • Medium-chain keto acid
    • 

  • Amino fatty acid
    • 

  • Fatty acyl
    • 

  • Alpha-aminoketone
    • 

  • Amino acid
    • 

  • Ketone
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Carbonyl group
    • 

  • 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-3.6ChemAxon
pKa (Strongest Acidic)2.35ChemAxon
pKa (Strongest Basic)9.35ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area106.41 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.59 m³·mol⁻¹ChemAxon
Polarizability17.9 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 ID65791819  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54551448  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]