NP-MRD: Showing NP-Card for U 77802 (NP0061997)

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Record Information

Version

2.0

Created at

2022-04-28 06:41:12 UTC

Updated at

2022-04-28 06:41:12 UTC

NP-MRD ID

NP0061997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

U 77802

Description

U 77802 is found in Streptomyces paulus and Streptomyces paulus strain No.273.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208412D          

 55 58  0  0  1  0            999 V2000
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   -1.1296    7.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 28 84  1  0
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 32 86  1  0
M  END


  Mrv1652304282208412D          

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   -4.4669    0.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    2.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6989    4.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    3.7777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4372    3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3873    2.3784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2118    2.3496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6490    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3272    1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    2.3784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4706    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    3.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    6.1552    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
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 16 17  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 30 32  1  0  0  0  0
 21 33  1  1  0  0  0
 12 34  1  1  0  0  0
 11 35  1  6  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  1  0  0  0
 39 43  1  6  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 39 52  1  1  0  0  0
 38 53  1  6  0  0  0
 53 54  1  0  0  0  0
  2 55  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0061997

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H48N2O17S2/c1-8-12(2)30(43)50-15(5)34(46)14(4)49-20(9-19(34)47-7)52-26-24(39)28(33(45)10-17(38)22(35)21(27(33)40)29(41)42)51-18(11-48-16(6)37)25(26)53-31(44)23-13(3)55-32(54)36-23/h12-15,18-20,23-26,28,39,45-46H,8-11,35H2,1-7H3,(H,36,54)(H,41,42)/t12-,13+,14+,15+,18+,19-,20+,23-,24+,25+,26+,28+,33+,34+/m0/s1

> <INCHI_KEY>
NWLDEWOCIWPKQM-DDPHMTRCSA-N

> <FORMULA>
C34H48N2O17S2

> <MOLECULAR_WEIGHT>
820.88

> <EXACT_MASS>
820.239440442

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
80.2785337667571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-[(2R,3R,4R,5R,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-{[(2S)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl]oxy}-5-[(4R,5R)-5-methyl-2-sulfanylidene-1,3-thiazolidine-4-carbonyloxy]oxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.5902273256666674

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.1171314302609385

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6612146433061628

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6681335704077904

> <JCHEM_POLAR_SURFACE_AREA>
286.0

> <JCHEM_REFRACTIVITY>
190.60750000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-[(2R,3R,4R,5R,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-{[(2S)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl]oxy}-5-[(4R,5R)-5-methyl-2-sulfanylidene-1,3-thiazolidine-4-carbonyloxy]oxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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  S   UNK     0      -0.749  14.114   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -1.016  12.598   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.541  12.383   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.216  13.767   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.109  14.837   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -2.323  16.362   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -3.264  11.023   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.448   9.717   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.803  10.970   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.526   9.610   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.710   8.304   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.433   6.944   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.972   6.890   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.788   8.196   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -7.065   9.556   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.881  10.862   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.159  12.222   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.975  13.528   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.514  13.474   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.252  14.888   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.695   5.531   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.910   4.006   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.696   3.058   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -9.337   3.429   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.551   4.377   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.337   5.902   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -11.550   6.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.909   6.479   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0     -11.979   3.800   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -9.552   1.904   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.980   1.327   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.338   0.956   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.231   5.055   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.617   5.638   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.171   8.358   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.355   7.052   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.816   7.105   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   5.799   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.723   4.440   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.262   4.386   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.078   5.692   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.985   3.026   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.611   2.130   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.944   4.440   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.278   3.670   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.278   2.130   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.612   4.440   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.612   5.980   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.945   3.670   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.279   4.440   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.616   2.903   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.539   5.853   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.262   7.213   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.053  11.490   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3   55                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5                                                            
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   35                                                  
CONECT   12   11   13   34                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   13   22   28   33                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21                                                       
CONECT   29   25                                                            
CONECT   30   24   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   21                                                            
CONECT   34   12                                                            
CONECT   35   11   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   53                                                  
CONECT   39   38   40   43   52                                             
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40                                                            
CONECT   43   39   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   39                                                            
CONECT   53   38   54                                                       
CONECT   54   53                                                            
CONECT   55    2                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₈N₂O₁₇S₂

Average Mass

820.8800 Da

Monoisotopic Mass

820.23944 Da

IUPAC Name

(5S)-5-[(2R,3R,4R,5R,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-{[(2S)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl]oxy}-5-[(4R,5R)-5-methyl-2-sulfanylidene-1,3-thiazolidine-4-carbonyloxy]oxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)O[C@H](C)[C@]1(O)[C@@H](C)O[C@@H](C[C@@H]1OC)O[C@@H]1[C@@H](O)[C@@H](O[C@H](COC(C)=O)[C@H]1OC(=O)[C@H]1NC(=S)S[C@@H]1C)[C@@]1(O)CC(=O)C(N)=C(C(O)=O)C1=O

InChI Identifier

InChI=1S/C34H48N2O17S2/c1-8-12(2)30(43)50-15(5)34(46)14(4)49-20(9-19(34)47-7)52-26-24(39)28(33(45)10-17(38)22(35)21(27(33)40)29(41)42)51-18(11-48-16(6)37)25(26)53-31(44)23-13(3)55-32(54)36-23/h12-15,18-20,23-26,28,39,45-46H,8-11,35H2,1-7H3,(H,36,54)(H,41,42)/t12-,13+,14+,15+,18+,19-,20+,23-,24+,25+,26+,28+,33+,34+/m0/s1

InChI Key

NWLDEWOCIWPKQM-DDPHMTRCSA-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 paulus	LOTUS Database	35616633
Streptomyces paulus strain No.273	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	1.2	ALOGPS
logP	0.59	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	286 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	190.61 m³·mol⁻¹	ChemAxon
Polarizability	80.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for U 77802 (NP0061997)

MOL for NP0061997 (U 77802)

3D MOL for NP0061997 (U 77802)

3D SDF for NP0061997 (U 77802)

3D-SDF for NP0061997 (U 77802)

PDB for NP0061997 (U 77802)

3D PDB for NP0061997 (U 77802)

SMILES for NP0061997 (U 77802)

INCHI for NP0061997 (U 77802)

Structure for NP0061997 (U 77802)

3D Structure for NP0061997 (U 77802)