Np mrd loader

Showing NP-Card for N'-Formylkynurenine (NP0334681)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-10 19:29:47 UTC
Updated at2024-09-10 19:29:47 UTC
NP-MRD IDNP0334681
Secondary Accession NumbersNone
Natural Product Identification
Common NameN'-Formylkynurenine
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334681 (N'-Formylkynurenine)


  Mrv2104 05252322022D          

 17 17  0  0  0  0            999 V2000
   -0.0643   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -0.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -0.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -0.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472    0.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643   -2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -1.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    1.9528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    2.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063    1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
Download

3D MOL for NP0334681 (N'-Formylkynurenine)

Download
3D SDF for NP0334681 (N'-Formylkynurenine)

  Mrv2104 05252322022D          

 17 17  0  0  0  0            999 V2000
   -0.0643   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -0.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -0.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -0.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472    0.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643   -2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -1.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    1.9528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    2.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063    1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334681

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CC(=O)C1=CC=CC=C1NC=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)

> <INCHI_KEY>
BYHJHXPTQMMKCA-UHFFFAOYNA-N

> <FORMULA>
C11H12N2O4

> <MOLECULAR_WEIGHT>
236.227

> <EXACT_MASS>
236.079706874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.805759811251555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid

> <JCHEM_LOGP>
-1.8897022177618312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.97269779645588

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6486962765490005

> <JCHEM_PKA_STRONGEST_BASIC>
8.964491136021623

> <JCHEM_POLAR_SURFACE_AREA>
109.49

> <JCHEM_REFRACTIVITY>
60.72230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-formylkynurenine

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334681 (N'-Formylkynurenine)
Download
PDB for NP0334681 (N'-Formylkynurenine)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.120  -0.968   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.229  -1.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.127   0.572   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.448  -1.731   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.229  -3.285   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.229  -1.095   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.455   1.335   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.208   1.342   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.448  -3.285   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.120  -4.069   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.564  -1.865   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.462   2.875   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.571  -3.398   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.790   3.638   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.134   3.645   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -2.790   5.171   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.118   2.861   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3                                                            
CONECT    9    4   10                                                       
CONECT   10    5    9                                                       
CONECT   11    6   13                                                       
CONECT   12    7   14   15                                                  
CONECT   13   11                                                            
CONECT   14   12   16   17                                                  
CONECT   15   12                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

Download
3D PDB for NP0334681 (N'-Formylkynurenine)
Download
SMILES for NP0334681 (N'-Formylkynurenine)
NC(CC(=O)C1=CC=CC=C1NC=O)C(O)=O
Download
INCHI for NP0334681 (N'-Formylkynurenine)
InChI=1/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC11H12N2O4
Average Mass236.2270 Da
Monoisotopic Mass236.07971 Da
IUPAC Name2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid
Traditional NameN-formylkynurenine
CAS Registry NumberNot Available
SMILES
NC(CC(=O)C1=CC=CC=C1NC=O)C(O)=O
InChI Identifier
InChI=1/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)
InChI KeyBYHJHXPTQMMKCA-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-1.9ChemAxon
pKa (Strongest Acidic)1.65ChemAxon
pKa (Strongest Basic)8.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area109.49 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.72 m³·mol⁻¹ChemAxon
Polarizability22.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available