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Showing NP-Card for Streptomycarbazole A (NP0333379)

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Record Information
Version2.0
Created at2024-06-06 03:49:28 UTC
Updated at2024-09-16 20:04:15 UTC
NP-MRD IDNP0333379
Natural Product DOIhttps://doi.org/10.57994/2757
Secondary Accession NumbersNone
Natural Product Identification
Common NameStreptomycarbazole A
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333379 (Streptomycarbazole A)


  Mrv2104 02182306252D          

 19 22  0  0  0  0            999 V2000
    1.3310   -0.3268    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -1.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -1.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709   -0.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234   -1.4839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410   -2.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -2.6647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -2.7386    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  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
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
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3D MOL for NP0333379 (Streptomycarbazole A)

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3D SDF for NP0333379 (Streptomycarbazole A)

  Mrv2104 02182306252D          

 19 22  0  0  0  0            999 V2000
    1.3310   -0.3268    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -1.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -1.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709   -0.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234   -1.4839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410   -2.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -2.6647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -2.7386    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  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
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333379

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Br)C2=C(NC3=C4N=CSC4=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9BrN2OS/c1-18-9-4-3-8-11(12(9)15)7-2-5-10-14(13(7)17-8)16-6-19-10/h2-6,17H,1H3

> <INCHI_KEY>
ZKIQZEYQMWEMRU-UHFFFAOYSA-N

> <FORMULA>
C14H9BrN2OS

> <MOLECULAR_WEIGHT>
333.2

> <EXACT_MASS>
331.961897

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
30.328277965165345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-bromo-7-methoxy-10H-[1,3]thiazolo[4,5-a]carbazole

> <JCHEM_LOGP>
3.842192998333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.060215957459237

> <JCHEM_PKA_STRONGEST_BASIC>
2.029388510594884

> <JCHEM_POLAR_SURFACE_AREA>
37.91

> <JCHEM_REFRACTIVITY>
78.6289

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-bromo-7-methoxy-10H-[1,3]thiazolo[4,5-a]carbazole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333379 (Streptomycarbazole A)
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PDB for NP0333379 (Streptomycarbazole A)
HEADER    PROTEIN                                 18-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-FEB-23         0                                  
HETATM    1 Br   UNK     0       2.485  -0.610   0.000  0.00  0.00          Br+0
HETATM    2  C   UNK     0       2.382  -2.147   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.001  -2.826   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.279  -1.970   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.661  -2.649   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.898  -4.363   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.178  -5.220   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.560  -4.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.662  -3.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.155  -2.626   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.873  -1.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.412  -1.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.233  -2.508   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       9.750  -2.770   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0       9.970  -4.294   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       8.588  -4.974   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.514  -3.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.976  -3.929   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.990  -5.112   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8    2   10                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   13   16   18                                                  
CONECT   18   17   10   19                                                  
CONECT   19   18    8                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   44    0
END

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3D PDB for NP0333379 (Streptomycarbazole A)
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SMILES for NP0333379 (Streptomycarbazole A)
COC1=C(Br)C2=C(NC3=C4N=CSC4=CC=C23)C=C1
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INCHI for NP0333379 (Streptomycarbazole A)
InChI=1S/C14H9BrN2OS/c1-18-9-4-3-8-11(12(9)15)7-2-5-10-14(13(7)17-8)16-6-19-10/h2-6,17H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC14H9BrN2OS
Average Mass333.2000 Da
Monoisotopic Mass331.96190 Da
IUPAC Name6-bromo-7-methoxy-10H-[1,3]thiazolo[4,5-a]carbazole
Traditional Name6-bromo-7-methoxy-10H-[1,3]thiazolo[4,5-a]carbazole
CAS Registry NumberNot Available
SMILES
COC1=C(Br)C2=C(NC3=C4N=CSC4=CC=C23)C=C1
InChI Identifier
InChI=1S/C14H9BrN2OS/c1-18-9-4-3-8-11(12(9)15)7-2-5-10-14(13(7)17-8)16-6-19-10/h2-6,17H,1H3
InChI KeyZKIQZEYQMWEMRU-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)17854207085@163.comOcean university of ChinaYan Pengcheng2024-06-06View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400, C2D6OS, simulated)17854207085@163.comOcean university of ChinaYan Pengcheng2024-06-06View Spectrum
Species
Species of Origin
Species NameSourceReference
sp.
      Not 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
logP3.84ChemAxon
pKa (Strongest Acidic)13.06ChemAxon
pKa (Strongest Basic)2.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.91 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity78.63 m³·mol⁻¹ChemAxon
Polarizability30.33 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available