NP-MRD: Showing NP-Card for Clavatadine A (NP0081972)

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Record Information

Version

2.0

Created at

2022-04-29 03:01:51 UTC

Updated at

2022-04-29 03:01:51 UTC

NP-MRD ID

NP0081972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Clavatadine A

Description

2-(2,4-Dibromo-3-{[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]oxy}-6-hydroxyphenyl)acetic acid belongs to the class of organic compounds known as 2(hydroxyphenyl)acetic acids. These are phenylacetic acids that carry a hydroxyl group at the 2-position. Clavatadine A is found in Suberea clavata. 2-(2,4-Dibromo-3-{[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]oxy}-6-hydroxyphenyl)acetic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 43  0  0  0  0  0  0  0  0999 V2000
    7.3211   -1.9495   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548   -0.9710   -1.4078 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1225   -0.3482   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    0.9982   -1.8677 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237   -0.9472   -0.9898 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.0622   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205    0.6318    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    1.6546    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    1.1769    1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    0.7749    0.4512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866    0.2493    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    0.1712    1.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176   -0.1549   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -0.6603   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274   -1.9625    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -3.1141    0.5145 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -2.4654    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973   -1.6563    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878   -2.1022    0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952   -0.3459   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8784    0.5427   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5414    0.2230   -1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0631   -0.6930   -2.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6479    0.9267   -1.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    0.1546   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    1.9671   -0.8111 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.5563    1.7954   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6122    1.2318   -2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768   -1.9615   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    0.6088   -1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183   -0.7254   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    1.0670    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974   -0.2107    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    2.4867    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    2.0882    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    2.0199    2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    0.2917    2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.8895   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -3.4967    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814   -1.4955    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5524    0.4793    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814    1.5918   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2524    1.3013   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
 20 25  2  0
 25 26  1  0
 25 14  1  0
  4 27  1  0
  4 28  1  0
  2  1  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 24 43  1  0
M  END


  Mrv1533004241516582D          

 25 25  0  0  0  0            999 V2000
   -2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 Br  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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 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 23  1  0  0  0  0
 19 24  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)NCCCCNC(=O)OC1=C(Br)C=C(O)C(CC(O)=O)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C14H18Br2N4O5/c15-8-6-9(21)7(5-10(22)23)11(16)12(8)25-14(24)20-4-2-1-3-19-13(17)18/h6,21H,1-5H2,(H,20,24)(H,22,23)(H4,17,18,19)

> <INCHI_KEY>
XFAYUCCPAGOBFN-UHFFFAOYSA-N

> <FORMULA>
C14H18Br2N4O5

> <MOLECULAR_WEIGHT>
482.129

> <EXACT_MASS>
479.964396

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74534153738091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,4-dibromo-3-{[(4-carbamimidamidobutyl)carbamoyl]oxy}-6-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
0.14333363759478404

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.046839514903224

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8479950979269004

> <JCHEM_PKA_STRONGEST_BASIC>
12.120358855831702

> <JCHEM_POLAR_SURFACE_AREA>
157.76

> <JCHEM_REFRACTIVITY>
107.47229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,4-dibromo-3-{[(4-carbamimidamidobutyl)carbamoyl]oxy}-6-hydroxyphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  N   UNK     0      -5.335 -10.780   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.001 -13.090   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -2.667 -10.780   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.001 -11.550   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   15 Br   UNK     0       6.668  -8.470   0.000  0.00  0.00          Br+0
HETATM   16  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003  -8.470   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0       9.336 -13.090   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   13   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Value	Source
2-(2,4-Dibromo-3-{[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]oxy}-6-hydroxyphenyl)acetate	Generator
(2,4-Dibromo-3-(((4-carbamimidamidobutyl)carbamoyl)oxy)-6-hydroxyhenyl)acetic acid	MeSH
Clavatadine a	MeSH

Chemical Formula

C₁₄H₁₈Br₂N₄O₅

Average Mass

482.1290 Da

Monoisotopic Mass

479.96440 Da

IUPAC Name

2-(2,4-dibromo-3-{[(4-carbamimidamidobutyl)carbamoyl]oxy}-6-hydroxyphenyl)acetic acid

Traditional Name

(2,4-dibromo-3-{[(4-carbamimidamidobutyl)carbamoyl]oxy}-6-hydroxyphenyl)acetic acid

CAS Registry Number

Not Available

SMILES

NC(=N)NCCCCNC(=O)OC1=C(Br)C=C(O)C(CC(O)=O)=C1Br

InChI Identifier

InChI=1S/C14H18Br2N4O5/c15-8-6-9(21)7(5-10(22)23)11(16)12(8)25-14(24)20-4-2-1-3-19-13(17)18/h6,21H,1-5H2,(H,20,24)(H,22,23)(H4,17,18,19)

InChI Key

XFAYUCCPAGOBFN-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
Suberea clavata	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2(hydroxyphenyl)acetic acids. These are phenylacetic acids that carry a hydroxyl group at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetic acids

Direct Parent

2(hydroxyphenyl)acetic acids

Alternative Parents

Substituents

2(hydroxyphenyl)acetic acid
Phenoxy compound
3-bromophenol
3-halophenol
1-hydroxy-2-unsubstituted benzenoid
Bromobenzene
Halobenzene
Phenol
Aryl bromide
Aryl halide
Carbamic acid ester
Guanidine
Carboxylic acid
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Carboximidamide
Organic nitrogen compound
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.63	ALOGPS
logP	0.14	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	12.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	157.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	107.47 m³·mol⁻¹	ChemAxon
Polarizability	39.75 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Clavatadine A (NP0081972)

MOL for NP0081972 (Clavatadine A)

3D MOL for NP0081972 (Clavatadine A)

3D SDF for NP0081972 (Clavatadine A)

3D-SDF for NP0081972 (Clavatadine A)

PDB for NP0081972 (Clavatadine A)

3D PDB for NP0081972 (Clavatadine A)

SMILES for NP0081972 (Clavatadine A)

INCHI for NP0081972 (Clavatadine A)

Structure for NP0081972 (Clavatadine A)

3D Structure for NP0081972 (Clavatadine A)