NP-MRD: Showing NP-Card for SF2738F (NP0022518)

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Record Information

Version

1.0

Created at

2021-01-06 07:41:36 UTC

Updated at

2021-07-15 17:39:16 UTC

NP-MRD ID

NP0022518

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SF2738F

Provided By

NPAtlas

Description

SF2738F is found in Streptomyces sp. It was first documented in 1994 (PMID: 7844033). Based on a literature review very few articles have been published on CHEMBL1834107.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105363D          

 26 28  0  0  0  0            999 V2000
   -3.4961   -0.9813    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720    0.3288    0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    0.7747    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965   -0.1506    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    0.3659   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -0.5386   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423   -1.8627   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142   -2.7408   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -2.2404   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994   -0.9015   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -0.0671   -0.6872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    1.6803   -0.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    2.5857   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    3.9204   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    4.6178   -0.4733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130    3.4939    0.0376 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    2.1026    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4083   -1.0586    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889   -1.6686    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -1.3840    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586   -1.1640    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172   -2.3376    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -3.7866    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.9338   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -0.4981   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    4.4443   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  3  1  0  0  0  0
 11  6  1  0  0  0  0
 17 13  2  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  4 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END


  Mrv1652306242105363D          

 26 28  0  0  0  0            999 V2000
   -3.4961   -0.9813    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720    0.3288    0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    0.7747    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965   -0.1506    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    0.3659   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -0.5386   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423   -1.8627   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142   -2.7408   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -2.2404   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994   -0.9015   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -0.0671   -0.6872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    1.6803   -0.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    2.5857   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    3.9204   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    4.6178   -0.4733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130    3.4939    0.0376 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    2.1026    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4083   -1.0586    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889   -1.6686    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -1.3840    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586   -1.1640    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172   -2.3376    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -3.7866    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.9338   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -0.4981   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    4.4443   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  3  1  0  0  0  0
 11  6  1  0  0  0  0
 17 13  2  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  4 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022518

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=NSC2=C1N=C(C([H])=C2OC([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N3OS/c1-16-11-6-9(8-4-2-3-5-13-8)15-10-7-14-17-12(10)11/h2-7H,1H3

> <INCHI_KEY>
IPFRVDBHTAUDIX-UHFFFAOYSA-N

> <FORMULA>
C12H9N3OS

> <MOLECULAR_WEIGHT>
243.28

> <EXACT_MASS>
243.046633096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
25.106956027692306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{7-methoxy-[1,2]thiazolo[4,5-b]pyridin-5-yl}pyridine

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.250202340666667

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.7899023677831334

> <JCHEM_POLAR_SURFACE_AREA>
47.900000000000006

> <JCHEM_REFRACTIVITY>
64.4029

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{7-methoxy-[1,2]thiazolo[4,5-b]pyridin-5-yl}pyridine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.496  -0.981   1.095  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.172   0.329   0.760  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.947   0.775   0.356  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.897  -0.151   0.257  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.304   0.366  -0.155  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.445  -0.539  -0.280  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.342  -1.863  -0.001  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.414  -2.741  -0.114  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.629  -2.240  -0.526  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.699  -0.902  -0.800  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.660  -0.067  -0.687  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.493   1.680  -0.454  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.516   2.586  -0.363  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.467   3.920  -0.630  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.576   4.618  -0.473  0.00  0.00           N+0
HETATM   16  S   UNK     0      -2.713   3.494   0.038  0.00  0.00           S+0
HETATM   17  C   UNK     0      -1.728   2.103   0.046  0.00  0.00           C+0
HETATM   18  H   UNK     0      -4.408  -1.059   1.724  0.00  0.00           H+0
HETATM   19  H   UNK     0      -3.589  -1.669   0.231  0.00  0.00           H+0
HETATM   20  H   UNK     0      -2.659  -1.384   1.736  0.00  0.00           H+0
HETATM   21  H   UNK     0      -1.059  -1.164   0.493  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.417  -2.338   0.331  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.262  -3.787   0.125  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.454  -2.934  -0.610  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.649  -0.498  -1.124  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.458   4.444  -0.971  0.00  0.00           H+0
CONECT    1    2   18   19   20                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   22                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10    6                                                       
CONECT   12    5   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    3   13                                                  
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    4                                                            
CONECT   22    7                                                            
CONECT   23    8                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   14                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₂H₉N₃OS

Average Mass

243.2800 Da

Monoisotopic Mass

243.04663 Da

IUPAC Name

2-{7-methoxy-[1,2]thiazolo[4,5-b]pyridin-5-yl}pyridine

Traditional Name

2-{7-methoxy-[1,2]thiazolo[4,5-b]pyridin-5-yl}pyridine

CAS Registry Number

Not Available

SMILES

COC1=CC(=NC2=C1SN=C2)C1=CC=CC=N1

InChI Identifier

InChI=1S/C12H9N3OS/c1-16-11-6-9(8-4-2-3-5-13-8)15-10-7-14-17-12(10)11/h2-7H,1H3

InChI Key

IPFRVDBHTAUDIX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	7844033

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Bipyridines and oligopyridines

Direct Parent

Bipyridines and oligopyridines

Alternative Parents

Substituents

Bipyridine
Alkyl aryl ether
Heteroaromatic compound
Thiazole
Azole
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.4	ALOGPS
logP	2.25	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	2.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	47.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.4 m³·mol⁻¹	ChemAxon
Polarizability	25.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010196

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8235883

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10060329

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gomi S, Amano S, Sato E, Miyadoh S, Kodama Y: Novel antibiotics SF2738A, B and C, and their analogs produced by Streptomyces sp. J Antibiot (Tokyo). 1994 Dec;47(12):1385-94. doi: 10.7164/antibiotics.47.1385. [PubMed:7844033 ]

Showing NP-Card for SF2738F (NP0022518)

MOL for NP0022518 (SF2738F)

3D MOL for NP0022518 (SF2738F)

3D SDF for NP0022518 (SF2738F)

3D-SDF for NP0022518 (SF2738F)

PDB for NP0022518 (SF2738F)

3D PDB for NP0022518 (SF2738F)

SMILES for NP0022518 (SF2738F)

INCHI for NP0022518 (SF2738F)

Structure for NP0022518 (SF2738F)

3D Structure for NP0022518 (SF2738F)