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Showing NP-Card for 3-Pyridine aldoxime (NP0002818)

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Record Information
Version2.0
Created at2020-11-23 19:41:12 UTC
Updated at2021-08-12 19:52:14 UTC
NP-MRD IDNP0002818
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Pyridine aldoxime
Provided ByBMRBBMRB logo
Description Based on a literature review very few articles have been published on (E)-N-[(pyridin-3-yl)methylidene]hydroxylamine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002818 (3-Pyridine aldoxime)


     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.0783   -0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.3029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -1.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025    0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478    1.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413    1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330    0.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689   -2.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -2.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -1.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090    1.4304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    2.3028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
M  END
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3D MOL for NP0002818 (3-Pyridine aldoxime)

NP0002818
     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6104   -0.2563   -0.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -0.3485   -0.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    0.1972    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    0.1174    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -0.5557   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -0.6234   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -0.0238    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148    0.6221    1.4056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785    0.7021    1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    0.4899   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    0.7141    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -1.0125   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -1.1423   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703   -0.1032    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    1.2231    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
M  END
Download

3D SDF for NP0002818 (3-Pyridine aldoxime)


     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.0783   -0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.3029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -1.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025    0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478    1.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413    1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330    0.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689   -2.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -2.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -1.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090    1.4304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    2.3028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
M  END
> <DATABASE_ID>
NP0002818

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O\N=C\C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+

> <INCHI_KEY>
YBKOPFQCLSPTPV-VMPITWQZSA-N

> <FORMULA>
C6H6N2O

> <MOLECULAR_WEIGHT>
122.127

> <EXACT_MASS>
122.048012821

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.014203605940525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-N-[(pyridin-3-yl)methylidene]hydroxylamine

> <JCHEM_LOGP>
0.4775555196666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.66770377080578

> <JCHEM_PKA_STRONGEST_BASIC>
4.3076721695508935

> <JCHEM_POLAR_SURFACE_AREA>
45.480000000000004

> <JCHEM_REFRACTIVITY>
34.3068

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N-(pyridin-3-ylmethylidene)hydroxylamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002818 (3-Pyridine aldoxime)

NP0002818
     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6104   -0.2563   -0.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -0.3485   -0.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    0.1972    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    0.1174    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -0.5557   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -0.6234   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -0.0238    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148    0.6221    1.4056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785    0.7021    1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    0.4899   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    0.7141    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -1.0125   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -1.1423   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703   -0.1032    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    1.2231    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
M  END
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PDB for NP0002818 (3-Pyridine aldoxime)

HEADER    PROTEIN                                 23-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-20         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    6    7                                                       
CONECT    5    6    8                                                       
CONECT    6    2    4    5                                                  
CONECT    7    3    4                                                       
CONECT    8    5    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for NP0002818 (3-Pyridine aldoxime)

COMPND    NP0002818
HETATM    1  O1  UNL     1       3.610  -0.256  -0.654  1.00  0.00           O  
HETATM    2  N1  UNL     1       2.239  -0.349  -0.647  1.00  0.00           N  
HETATM    3  C1  UNL     1       1.579   0.197   0.316  1.00  0.00           C  
HETATM    4  C2  UNL     1       0.129   0.117   0.352  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.545  -0.556  -0.666  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.922  -0.623  -0.618  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.592  -0.024   0.433  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.915   0.622   1.406  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.579   0.702   1.383  1.00  0.00           C  
HETATM   10  H1  UNL     1       4.024   0.490  -1.226  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.104   0.714   1.096  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.031  -1.013  -1.474  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.480  -1.142  -1.398  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.670  -0.103   0.427  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.012   1.223   2.165  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3    3
CONECT    3    4   11
CONECT    4    5    5    9
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8   14
CONECT    8    9    9
CONECT    9   15
END
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SMILES for NP0002818 (3-Pyridine aldoxime)

O\N=C\C1=CN=CC=C1
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INCHI for NP0002818 (3-Pyridine aldoxime)

InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+
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View in JSmol
Synonyms
ValueSource
3-Pyridine-aldoximeMeSH
3-Pyridinecarboxaldehyde oximeMeSH
Chemical FormulaC6H6N2O
Average Mass122.1270 Da
Monoisotopic Mass122.04801 Da
IUPAC Name(E)-N-[(pyridin-3-yl)methylidene]hydroxylamine
Traditional Name(E)-N-(pyridin-3-ylmethylidene)hydroxylamine
CAS Registry NumberNot Available
SMILES
O\N=C\C1=CN=CC=C1
InChI Identifier
InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+
InChI KeyYBKOPFQCLSPTPV-VMPITWQZSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
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
logP0.48ChemAxon
pKa (Strongest Acidic)9.67ChemAxon
pKa (Strongest Basic)4.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area45.48 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.31 m³·mol⁻¹ChemAxon
Polarizability12.01 ųChemAxon
Number of Rings1ChemAxon
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 ID4482088
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 References