NP-MRD: Showing NP-Card for Isosulfazecin (NP0022006)

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Record Information

Version

2.0

Created at

2021-01-06 07:14:16 UTC

Updated at

2021-07-15 17:37:53 UTC

NP-MRD ID

NP0022006

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isosulfazecin

Provided By

NPAtlas

Description

Isosulfazecin belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Isosulfazecin is found in Pseudomonas acidophila sp. nov. strain G-6302, Pseudomonas mesoacidophila sp. nov. and Pseudomonas sp.. Isosulfazecin was first documented in 1981 (PMID: 7007891). Based on a literature review very few articles have been published on Isosulfazecin (PMID: 28937735) (PMID: 28439036).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105203D          

 46 46  0  0  0  0            999 V2000
   -3.3635   -3.6461    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048   -2.8314    2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -1.4884    1.8014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2395   -1.0865    0.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -1.1079    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -1.4891    1.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -0.6891   -0.8010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6983   -1.4697   -1.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1802    0.3144   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    1.4175   -0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    0.0177   -0.4541 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5636    1.1180   -0.4150 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6669    3.0262   -1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    3.8695   -0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    3.1061   -2.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -0.5901    2.9580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4751    0.3225    2.5239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079    2.0154    2.4929 S   0  0  2  0  0  6  0  0  0  0  0  0
   -3.2590    2.5578    1.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4860    2.2057    2.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 27  1  0  0  0  0
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 24 46  1  0  0  0  0
M  END

     RDKit          3D

 46 46  0  0  0  0  0  0  0  0999 V2000
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   -2.8048   -2.8314    2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -1.4884    1.8014 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8417   -1.1079    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242105203D          

 46 46  0  0  0  0            999 V2000
   -3.3635   -3.6461    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048   -2.8314    2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8968    1.5175    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  3 19  1  0  0  0  0
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  4 30  1  0  0  0  0
  7 31  1  6  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
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  9 35  1  0  0  0  0
 12 36  1  0  0  0  0
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 13 38  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0022006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1(OC([H])([H])[H])C(=O)N(C1([H])[H])[S](=O)(=O)O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N4O9S/c1-6(14-8(17)4-3-7(13)10(19)20)9(18)15-12(25-2)5-16(11(12)21)26(22,23)24/h6-7H,3-5,13H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,22,23,24)/t6-,7+,12+/m0/s1

> <INCHI_KEY>
MOBOUQJWGBVNCR-QRPMWFLTSA-N

> <FORMULA>
C12H20N4O9S

> <MOLECULAR_WEIGHT>
396.37

> <EXACT_MASS>
396.095099414

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.550970519336246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-{[(1S)-1-{[(3R)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]carbamoyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-3.9456661103787036

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.9685410651215807

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2638477347213417

> <JCHEM_PKA_STRONGEST_BASIC>
9.294003019907832

> <JCHEM_POLAR_SURFACE_AREA>
205.42999999999998

> <JCHEM_REFRACTIVITY>
82.58359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-4-{[(1S)-1-{[(3R)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]carbamoyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 46  0  0  0  0  0  0  0  0999 V2000
   -3.3635   -3.6461    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048   -2.8314    2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -1.4884    1.8014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2395   -1.0865    0.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -1.1079    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -1.4891    1.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -0.6891   -0.8010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6983   -1.4697   -1.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -0.8140   -0.6430 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    0.3144   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    1.4175   -0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    0.0177   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636    1.1180   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095    2.0240   -1.5651 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0626    1.3804   -2.8041 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669    3.0262   -1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    3.8695   -0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    3.1061   -2.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -0.5901    2.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    0.3225    2.5239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079    2.0154    2.4929 S   0  0  2  0  0  6  0  0  0  0  0  0
   -3.2590    2.5578    1.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345    2.6980    3.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4860    2.2057    2.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -0.8446    2.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246   -1.0967    2.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504   -3.4166    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676   -4.6872    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -3.7084    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -0.7724   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    0.3871   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -1.3178   -2.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -2.5423   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997   -1.0625   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -1.7650   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -0.7903   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.5272    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884    0.6739   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    1.7424    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489    2.6498   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    0.3890   -2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486    1.6181   -3.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    3.8728   -3.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108   -1.0442    3.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -0.1364    2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8968    1.5175    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  6
 20 25  1  0
 25 26  2  0
 25  3  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  6
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  1
 15 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 24 46  1  0
M  END

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      -3.364  -3.646   1.150  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.805  -2.831   2.105  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.886  -1.488   1.801  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.240  -1.087   0.586  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.842  -1.108   0.459  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.139  -1.489   1.428  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.141  -0.689  -0.801  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.698  -1.470  -1.944  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.279  -0.814  -0.643  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.180   0.314  -0.626  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.639   1.418  -0.760  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.601   0.018  -0.454  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.564   1.118  -0.415  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.710   2.024  -1.565  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.063   1.380  -2.804  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.667   3.026  -1.799  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.345   3.869  -0.902  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.983   3.106  -2.999  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.431  -0.590   2.958  0.00  0.00           C+0
HETATM   20  N   UNK     0      -3.475   0.323   2.524  0.00  0.00           N+0
HETATM   21  S   UNK     0      -3.808   2.015   2.493  0.00  0.00           S+0
HETATM   22  O   UNK     0      -3.259   2.558   1.202  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.235   2.698   3.687  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.486   2.206   2.421  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.195  -0.845   2.084  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.425  -1.097   2.014  0.00  0.00           O+0
HETATM   27  H   UNK     0      -4.450  -3.417   1.010  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.368  -4.687   1.589  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.821  -3.708   0.207  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.860  -0.772  -0.213  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.442   0.387  -0.933  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.056  -1.318  -2.836  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.784  -2.542  -1.664  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.700  -1.063  -2.194  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.669  -1.765  -0.537  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.846  -0.790  -1.189  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.675  -0.527   0.542  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.588   0.674  -0.216  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.381   1.742   0.494  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.649   2.650  -1.325  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.308   0.389  -2.724  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.449   1.618  -3.601  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.256   3.873  -3.634  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.611  -1.044   3.960  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.438  -0.136   2.810  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.897   1.518   1.841  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   19   25                                             
CONECT    4    3    5   30                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   31                                             
CONECT    8    7   32   33   34                                             
CONECT    9    7   10   35                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   36   37                                             
CONECT   13   12   14   38   39                                             
CONECT   14   13   15   16   40                                             
CONECT   15   14   41   42                                                  
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   43                                                       
CONECT   19    3   20   44   45                                             
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   46                                                       
CONECT   25   20   26    3                                                  
CONECT   26   25                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   24                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

RDKit          3D

46 46  0  0  0  0  0  0  0  0999 V2000
   -3.3635   -3.6461    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048   -2.8314    2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -1.4884    1.8014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2395   -1.0865    0.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -1.1079    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -1.4891    1.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -0.6891   -0.8010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6983   -1.4697   -1.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -0.8140   -0.6430 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    0.3144   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    1.4175   -0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    0.0177   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636    1.1180   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095    2.0240   -1.5651 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0626    1.3804   -2.8041 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669    3.0262   -1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    3.8695   -0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    3.1061   -2.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -0.5901    2.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    0.3225    2.5239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079    2.0154    2.4929 S   0  0  2  0  0  6  0  0  0  0  0  0
   -3.2590    2.5578    1.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345    2.6980    3.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4860    2.2057    2.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -0.8446    2.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246   -1.0967    2.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504   -3.4166    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676   -4.6872    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -3.7084    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -0.7724   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    0.3871   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -1.3178   -2.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -2.5423   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997   -1.0625   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -1.7650   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -0.7903   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.5272    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884    0.6739   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    1.7424    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489    2.6498   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    0.3890   -2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486    1.6181   -3.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    3.8728   -3.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108   -1.0442    3.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -0.1364    2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8968    1.5175    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  6
 20 25  1  0
 25 26  2  0
 25  3  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  6
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  1
 15 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 24 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Isosulphazecin	Generator
Sulfazecin, (L-ala)-(R)-isomer	MeSH
Sulfazecin	MeSH
(2R)-2-Amino-4-{[(1S)-1-{[(3R)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}butanoate	Generator
(2R)-2-Amino-4-{[(1S)-1-{[(3R)-3-methoxy-2-oxo-1-sulphoazetidin-3-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}butanoate	Generator
(2R)-2-Amino-4-{[(1S)-1-{[(3R)-3-methoxy-2-oxo-1-sulphoazetidin-3-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid	Generator

Chemical Formula

C₁₂H₂₀N₄O₉S

Average Mass

396.3700 Da

Monoisotopic Mass

396.09510 Da

IUPAC Name

(2R)-2-amino-4-{[(1S)-1-{[(3R)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]carbamoyl}ethyl]carbamoyl}butanoic acid

Traditional Name

(2R)-2-amino-4-{[(1S)-1-{[(3R)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]carbamoyl}ethyl]carbamoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CO[C@@]1(CN(C1=O)S(O)(=O)=O)NC(=O)[C@H](C)NC(=O)CC[C@@H](N)C(O)=O

InChI Identifier

InChI=1S/C12H20N4O9S/c1-6(14-8(17)4-3-7(13)10(19)20)9(18)15-12(25-2)5-16(11(12)21)26(22,23)24/h6-7H,3-5,13H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,22,23,24)/t6-,7+,12+/m0/s1

InChI Key

MOBOUQJWGBVNCR-QRPMWFLTSA-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
Pseudomonas acidophila sp. nov. strain G-6302	Bacteria	KNApSAcK
Pseudomonas mesoacidophila sp. nov.	Bacteria	KNApSAcK
Pseudomonas sp.	NPAtlas	7007891

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Glutamine or derivatives
Monobactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
D-alpha-amino acid
Heterocyclic fatty acid
Fatty acyl
Fatty acid
Fatty amide
N-acyl-amine
Beta-lactam
Organic sulfuric acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Lactam
Azetidine
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Primary amine
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-1.8	ALOGPS
logP	-3.9	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	9.29	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	205.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	82.58 m³·mol⁻¹	ChemAxon
Polarizability	35.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA028400

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018363

Chemspider ID

34988084

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71300422

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Imada A, Kitano K, Kintaka K, Muroi M, Asai M: Sulfazecin and isosulfazecin, novel beta-lactam antibiotics of bacterial origin. Nature. 1981 Feb 12;289(5798):590-1. doi: 10.1038/289590a0. [PubMed:7007891 ]
Horsman ME, Marous DR, Li R, Oliver RA, Byun B, Emrich SJ, Boggess B, Townsend CA, Mobashery S: Whole-Genome Shotgun Sequencing of Two beta-Proteobacterial Species in Search of the Bulgecin Biosynthetic Cluster. ACS Chem Biol. 2017 Oct 20;12(10):2552-2557. doi: 10.1021/acschembio.7b00687. Epub 2017 Sep 26. [PubMed:28937735 ]
Loveridge EJ, Jones C, Bull MJ, Moody SC, Kahl MW, Khan Z, Neilson L, Tomeva M, Adams SE, Wood AC, Rodriguez-Martin D, Pinel I, Parkhill J, Mahenthiralingam E, Crosby J: Reclassification of the Specialized Metabolite Producer Pseudomonas mesoacidophila ATCC 31433 as a Member of the Burkholderia cepacia Complex. J Bacteriol. 2017 Jun 13;199(13). pii: JB.00125-17. doi: 10.1128/JB.00125-17. Print 2017 Jul 1. [PubMed:28439036 ]

Showing NP-Card for Isosulfazecin (NP0022006)

MOL for NP0022006 (Isosulfazecin)

3D MOL for NP0022006 (Isosulfazecin)

3D SDF for NP0022006 (Isosulfazecin)

3D-SDF for NP0022006 (Isosulfazecin)

PDB for NP0022006 (Isosulfazecin)

3D PDB for NP0022006 (Isosulfazecin)

SMILES for NP0022006 (Isosulfazecin)

INCHI for NP0022006 (Isosulfazecin)

Structure for NP0022006 (Isosulfazecin)

3D Structure for NP0022006 (Isosulfazecin)