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Showing NP-Card for Desacetycefapirin (NP0337003)

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Record Information
Version2.0
Created at2024-09-11 08:50:30 UTC
Updated at2024-09-11 08:50:30 UTC
NP-MRD IDNP0337003
Secondary Accession NumbersNone
Natural Product Identification
Common NameDesacetycefapirin
Description Based on a literature review very few articles have been published on Desacetycefapirin.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337003 (Desacetycefapirin)


  Mrv2104 05262311222D          

 25 27  0  0  0  0            999 V2000
    1.0911   -3.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -2.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -1.8192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -0.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    0.1214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    1.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    1.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    2.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    3.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    3.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
Download

3D MOL for NP0337003 (Desacetycefapirin)

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3D SDF for NP0337003 (Desacetycefapirin)

  Mrv2104 05262311222D          

 25 27  0  0  0  0            999 V2000
    1.0911   -3.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -2.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -1.8192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -0.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    0.1214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    1.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    1.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    2.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    3.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    3.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337003

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=C(N2C(SC1)C(NC(=O)CSC1=CC=NC=C1)C2=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)

> <INCHI_KEY>
IOFHZPVEQXTSQW-UHFFFAOYNA-N

> <FORMULA>
C15H15N3O5S2

> <MOLECULAR_WEIGHT>
381.42

> <EXACT_MASS>
381.045312943

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
36.004728450047864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hydroxymethyl)-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_LOGP>
-2.4921860578978423

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.538918970520905

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3619042496243146

> <JCHEM_PKA_STRONGEST_BASIC>
4.993997203450486

> <JCHEM_POLAR_SURFACE_AREA>
119.83

> <JCHEM_REFRACTIVITY>
93.27919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxymethyl)-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337003 (Desacetycefapirin)
Download
PDB for NP0337003 (Desacetycefapirin)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       2.037  -5.661   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.095  -4.602   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.641  -3.093   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.132  -2.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.077  -3.849   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -1.435  -3.396   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -1.735  -1.887   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.246  -1.585   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.546  -0.076   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.490   0.980   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.981   0.980   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       0.225   0.227   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       1.583   0.980   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.583   2.489   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.944   3.245   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.302   2.489   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.546   3.547   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.490   2.489   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.981   2.640   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.225   3.396   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.225   4.905   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.981   5.661   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.528  -5.207   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.302  -2.640   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.583   5.661   0.000  0.00  0.00           O+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   10   17   19                                                  
CONECT   19   11   18   20                                                  
CONECT   20   14   19   21                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21                                                            
CONECT   23    1    5                                                       
CONECT   24    8                                                            
CONECT   25   21                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

Download
3D PDB for NP0337003 (Desacetycefapirin)
Download
SMILES for NP0337003 (Desacetycefapirin)
OCC1=C(N2C(SC1)C(NC(=O)CSC1=CC=NC=C1)C2=O)C(O)=O
Download
INCHI for NP0337003 (Desacetycefapirin)
InChI=1/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)
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SynonymsNot Available
Chemical FormulaC15H15N3O5S2
Average Mass381.4200 Da
Monoisotopic Mass381.04531 Da
IUPAC Name3-(hydroxymethyl)-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Traditional Name3-(hydroxymethyl)-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OCC1=C(N2C(SC1)C(NC(=O)CSC1=CC=NC=C1)C2=O)C(O)=O
InChI Identifier
InChI=1/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)
InChI KeyIOFHZPVEQXTSQW-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-2.5ChemAxon
pKa (Strongest Acidic)3.36ChemAxon
pKa (Strongest Basic)4.99ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area119.83 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity93.28 m³·mol⁻¹ChemAxon
Polarizability36 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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