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Showing NP-Card for Antibiotic YN 0165J-A (NP0061942)

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Record Information
Version2.0
Created at2022-04-28 06:38:06 UTC
Updated at2022-04-28 06:38:06 UTC
NP-MRD IDNP0061942
Secondary Accession NumbersNone
Natural Product Identification
Common NameAntibiotic YN 0165J-A
Description Antibiotic YN 0165J-A is found in Streptomyces sp. YN-0165J.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0061942 (Antibiotic YN 0165J-A)


  Mrv1652304282208382D          

 14 13  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 N   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
    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 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
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
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3D MOL for NP0061942 (Antibiotic YN 0165J-A)

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3D SDF for NP0061942 (Antibiotic YN 0165J-A)

  Mrv1652304282208382D          

 14 13  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 N   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
    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 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
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061942

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO\[N](O)=C\C(=O)NCCCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N3O4/c1-14-10(13)5-7(12)9-4-2-3-6(8)11/h5,13H,2-4H2,1H3,(H2,8,11)(H,9,12)/b10-5+

> <INCHI_KEY>
DUWBMVDLGVISHU-BJMVGYQFSA-N

> <FORMULA>
C7H14N3O4

> <MOLECULAR_WEIGHT>
204.206

> <EXACT_MASS>
204.098430943

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.15666412384026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2E)-2-[hydroxy(methoxy)imino]acetamido]butanamide

> <ALOGPS_LOGP>
1.20

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_POLAR_SURFACE_AREA>
120.86000000000001

> <JCHEM_REFRACTIVITY>
58.8636

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2E)-2-[hydroxy(methoxy)imino]acetamido]butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0061942 (Antibiotic YN 0165J-A)
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PDB for NP0061942 (Antibiotic YN 0165J-A)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0       1.953   2.667   0.000  0.00  0.00           N+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  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.621   3.437   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      12.622   2.667   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      12.622   1.127   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      13.956   3.437   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.956   4.977   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0061942 (Antibiotic YN 0165J-A)
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SMILES for NP0061942 (Antibiotic YN 0165J-A)
CO\[N](O)=C\C(=O)NCCCC(N)=O
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INCHI for NP0061942 (Antibiotic YN 0165J-A)
InChI=1S/C7H14N3O4/c1-14-10(13)5-7(12)9-4-2-3-6(8)11/h5,13H,2-4H2,1H3,(H2,8,11)(H,9,12)/b10-5+
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SynonymsNot Available
Chemical FormulaC7H14N3O4
Average Mass204.2060 Da
Monoisotopic Mass204.09843 Da
IUPAC Name4-[(2E)-2-[hydroxy(methoxy)imino]acetamido]butanamide
Traditional Name4-[(2E)-2-[hydroxy(methoxy)imino]acetamido]butanamide
CAS Registry NumberNot Available
SMILES
CO\[N](O)=C\C(=O)NCCCC(N)=O
InChI Identifier
InChI=1S/C7H14N3O4/c1-14-10(13)5-7(12)9-4-2-3-6(8)11/h5,13H,2-4H2,1H3,(H2,8,11)(H,9,12)/b10-5+
InChI KeyDUWBMVDLGVISHU-BJMVGYQFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sp. YN-0165JBacteria
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
logP1.2ALOGPS
logS-1.6ALOGPS
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area120.86 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity58.86 m³·mol⁻¹ChemAxon
Polarizability20.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available