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Showing NP-Card for Histidinyl-Asparagine (NP0339515)

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Record Information
Version2.0
Created at2024-09-11 22:13:14 UTC
Updated at2024-09-11 22:13:14 UTC
NP-MRD IDNP0339515
Secondary Accession NumbersNone
Natural Product Identification
Common NameHistidinyl-Asparagine
Description Based on a literature review very few articles have been published on Histidinyl-Asparagine.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339515 (Histidinyl-Asparagine)


  Mrv2104 05272300452D          

 19 19  0  0  0  0            999 V2000
   -0.9836   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    0.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -2.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -0.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -3.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -2.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -5.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -5.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  2  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  4  0  0  0
 15  9  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
M  END
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3D MOL for NP0339515 (Histidinyl-Asparagine)

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3D SDF for NP0339515 (Histidinyl-Asparagine)

  Mrv2104 05272300452D          

 19 19  0  0  0  0            999 V2000
   -0.9836   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    0.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -2.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -0.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -3.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -2.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -5.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -5.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  2  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  4  0  0  0
 15  9  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CC1=CN=CN1)C(O)=NC(CC(O)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H15N5O4/c11-6(1-5-3-13-4-14-5)9(17)15-7(10(18)19)2-8(12)16/h3-4,6-7H,1-2,11H2,(H2,12,16)(H,13,14)(H,15,17)(H,18,19)

> <INCHI_KEY>
WSDOHRLQDGAOGU-UHFFFAOYNA-N

> <FORMULA>
C10H15N5O4

> <MOLECULAR_WEIGHT>
269.261

> <EXACT_MASS>
269.112403983

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.612010262382217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid

> <JCHEM_LOGP>
-8.228308006320972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.095444967304524

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2297726419535868

> <JCHEM_PKA_STRONGEST_BASIC>
12.431508993912185

> <JCHEM_POLAR_SURFACE_AREA>
168.67

> <JCHEM_REFRACTIVITY>
74.67229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339515 (Histidinyl-Asparagine)
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PDB for NP0339515 (Histidinyl-Asparagine)
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      -1.836  -2.539   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.165  -6.389   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.577  -2.395   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.837   0.083   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.170  -1.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.836  -4.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.831  -7.159   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.499  -7.159   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.502  -4.849   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.831  -8.699   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -3.170  -4.849   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.832  -6.389   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -5.607  -1.251   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -3.331  -0.237   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -0.502  -6.389   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       3.499  -8.699   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.831  -4.079   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.165  -9.469   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.502  -9.469   0.000  0.00  0.00           O+0
CONECT    1    5    6                                                       
CONECT    2    7    8                                                       
CONECT    3    5   13                                                       
CONECT    4   13   14                                                       
CONECT    5    1    3   14                                                  
CONECT    6    1    9   11                                                  
CONECT    7    2   10   15                                                  
CONECT    8    2   12   16                                                  
CONECT    9    6   15   17                                                  
CONECT   10    7   18   19                                                  
CONECT   11    6                                                            
CONECT   12    8                                                            
CONECT   13    3    4                                                       
CONECT   14    4    5                                                       
CONECT   15    7    9                                                       
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   10                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

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3D PDB for NP0339515 (Histidinyl-Asparagine)
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SMILES for NP0339515 (Histidinyl-Asparagine)
NC(CC1=CN=CN1)C(O)=NC(CC(O)=N)C(O)=O
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INCHI for NP0339515 (Histidinyl-Asparagine)
InChI=1/C10H15N5O4/c11-6(1-5-3-13-4-14-5)9(17)15-7(10(18)19)2-8(12)16/h3-4,6-7H,1-2,11H2,(H2,12,16)(H,13,14)(H,15,17)(H,18,19)
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SynonymsNot Available
Chemical FormulaC10H15N5O4
Average Mass269.2610 Da
Monoisotopic Mass269.11240 Da
IUPAC Name2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid
Traditional Name2-{[2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC1=CN=CN1)C(O)=NC(CC(O)=N)C(O)=O
InChI Identifier
InChI=1/C10H15N5O4/c11-6(1-5-3-13-4-14-5)9(17)15-7(10(18)19)2-8(12)16/h3-4,6-7H,1-2,11H2,(H2,12,16)(H,13,14)(H,15,17)(H,18,19)
InChI KeyWSDOHRLQDGAOGU-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-8.2ChemAxon
pKa (Strongest Acidic)-1.2ChemAxon
pKa (Strongest Basic)12.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area168.67 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity74.67 m³·mol⁻¹ChemAxon
Polarizability25.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 ReferencesNot Available