NP-MRD: Showing NP-Card for Penilumamide D (NP0013038)

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Record Information

Version

2.0

Created at

2021-01-05 22:31:50 UTC

Updated at

2021-07-15 17:13:24 UTC

NP-MRD ID

NP0013038

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penilumamide D

Provided By

NPAtlas

Description

Penilumamide D is found in Aspergillus. Based on a literature review very few articles have been published on 2-{[(2S)-2-{[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridin-6-yl)(hydroxy)methylidene]amino}-1-hydroxypropylidene]amino}benzene-1-carboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119323D          

 50 52  0  0  0  0            999 V2000
   -1.4768    2.8199   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    1.5591   -0.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0325    0.9902   -0.4302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    0.7952    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    1.1273    1.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    0.2195    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -0.1798   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -0.7117   -1.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -0.8601   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -0.4617    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0628    1.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.6355    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219   -0.2938    3.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218   -1.1588    1.8318 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5032   -1.3383    2.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168   -1.5171    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603   -2.0130    0.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795   -1.3874   -0.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3565   -1.7946   -1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    0.5940   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -0.4759   -0.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    0.9560   -0.1587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774    0.1381   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1245    0.4741    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    1.5920    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7369    1.8668    1.3433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968    2.3599    1.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785    3.7216   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1443    0.7310   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9022    1.9363    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1402    2.8072    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 18  9  1  0  0  0  0
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  2 35  1  1  0  0  0
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 15 38  1  0  0  0  0
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 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -1.4768    2.8199   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    1.5591   -0.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2809    0.2195    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5032   -1.3383    2.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END


  Mrv1652306242119323D          

 50 52  0  0  0  0            999 V2000
   -1.4768    2.8199   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    1.5591   -0.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3804   -0.4617    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3122   -0.6355    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5218   -1.1588    1.8318 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
  4  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 11  6  1  0  0  0  0
 28 23  1  0  0  0  0
 18  9  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  1  0  0  0
  3 36  1  0  0  0  0
  7 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])N=C2N(C(=O)N(C(=O)C2=N1)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N7O5/c1-9(16(28)24-11-7-5-4-6-10(11)14(20)27)22-17(29)12-8-21-15-13(23-12)18(30)26(3)19(31)25(15)2/h4-9H,1-3H3,(H2,20,27)(H,22,29)(H,24,28)/t9-/m0/s1

> <INCHI_KEY>
IQOHPUBEUCHHAI-VIFPVBQESA-N

> <FORMULA>
C19H19N7O5

> <MOLECULAR_WEIGHT>
425.405

> <EXACT_MASS>
425.14476674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.8568654394324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-2-[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridin-6-yl)formamido]propanamido]benzamide

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.17849085800000009

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.389744574474424

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.023624161178311

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7890589431939302

> <JCHEM_POLAR_SURFACE_AREA>
167.69

> <JCHEM_REFRACTIVITY>
108.95369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridin-6-yl)formamido]propanamido]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -1.4768    2.8199   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    1.5591   -0.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0325    0.9902   -0.4302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    0.7952    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    1.1273    1.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    0.2195    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -0.1798   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -0.7117   -1.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -0.8601   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -0.4617    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0628    1.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.6355    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219   -0.2938    3.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218   -1.1588    1.8318 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5032   -1.3383    2.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168   -1.5171    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603   -2.0130    0.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795   -1.3874   -0.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3565   -1.7946   -1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    0.5940   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -0.4759   -0.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    0.9560   -0.1587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774    0.1381   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -0.9997   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249   -1.7548   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445   -1.4181   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2561   -0.3110   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1245    0.4741    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    1.5920    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7369    1.8668    1.3433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968    2.3599    1.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785    3.7216   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    2.8594   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759    2.8630   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    1.7759    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443    0.7310   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587   -0.0532   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762   -2.2116    3.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876   -1.5121    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5527   -0.4037    3.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179   -2.0913   -2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -2.7586   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9452   -1.0453   -2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    1.9363    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422   -1.2911   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7882   -2.6135   -2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0430   -2.0081   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2273   -0.0501    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2918    1.1008    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1402    2.8072    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 11  6  1  0
 28 23  1  0
 18  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  0
  7 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 30 49  1  0
 30 50  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      -1.477   2.820  -0.917  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.307   1.559  -0.083  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.033   0.990  -0.430  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.946   0.795   0.559  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.694   1.127   1.767  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.281   0.220   0.302  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.681  -0.180  -0.954  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.904  -0.712  -1.212  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.769  -0.860  -0.211  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.380  -0.462   1.065  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.166   0.063   1.302  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.312  -0.636   2.072  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.022  -0.294   3.254  0.00  0.00           O+0
HETATM   14  N   UNK     0       6.522  -1.159   1.832  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.503  -1.338   2.911  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.817  -1.517   0.573  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.960  -2.013   0.340  0.00  0.00           O+0
HETATM   18  N   UNK     0       5.979  -1.387  -0.470  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.356  -1.795  -1.814  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.431   0.594  -0.420  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.096  -0.476  -0.914  0.00  0.00           O+0
HETATM   22  N   UNK     0      -3.767   0.956  -0.159  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.877   0.138  -0.440  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.801  -1.000  -1.251  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.925  -1.755  -1.561  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.144  -1.418  -1.089  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.256  -0.311  -0.292  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.125   0.474   0.039  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.369   1.592   0.928  0.00  0.00           C+0
HETATM   30  N   UNK     0      -7.737   1.867   1.343  0.00  0.00           N+0
HETATM   31  O   UNK     0      -5.497   2.360   1.382  0.00  0.00           O+0
HETATM   32  H   UNK     0      -1.278   3.722  -0.285  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.542   2.859  -1.225  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.776   2.863  -1.760  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.329   1.776   0.996  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.144   0.731  -1.414  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.959  -0.053  -1.777  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.276  -2.212   3.531  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.488  -1.512   2.434  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.553  -0.404   3.484  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.418  -2.091  -2.336  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.926  -2.759  -1.682  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.945  -1.045  -2.343  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.902   1.936   0.257  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.842  -1.291  -1.655  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.788  -2.614  -2.188  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.043  -2.008  -1.328  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.227  -0.050   0.079  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.292   1.101   1.764  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.140   2.807   1.219  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   20   35                                             
CONECT    3    2    4   36                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14   38   39   40                                             
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19    9                                                  
CONECT   19   18   41   42   43                                             
CONECT   20    2   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   44                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   45                                                  
CONECT   25   24   26   46                                                  
CONECT   26   25   27   47                                                  
CONECT   27   26   28   48                                                  
CONECT   28   27   29   23                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   49   50                                                  
CONECT   31   29                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    7                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   22                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   30                                                            
CONECT   50   30                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
   -1.4768    2.8199   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    1.5591   -0.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0325    0.9902   -0.4302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    0.7952    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    1.1273    1.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    0.2195    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -0.1798   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -0.7117   -1.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -0.8601   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -0.4617    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0628    1.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.6355    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219   -0.2938    3.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218   -1.1588    1.8318 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5032   -1.3383    2.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168   -1.5171    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603   -2.0130    0.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795   -1.3874   -0.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3565   -1.7946   -1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    0.5940   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -0.4759   -0.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    0.9560   -0.1587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774    0.1381   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -0.9997   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249   -1.7548   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445   -1.4181   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2561   -0.3110   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1245    0.4741    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    1.5920    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7369    1.8668    1.3433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968    2.3599    1.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785    3.7216   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    2.8594   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759    2.8630   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    1.7759    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443    0.7310   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587   -0.0532   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762   -2.2116    3.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876   -1.5121    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5527   -0.4037    3.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179   -2.0913   -2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -2.7586   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9452   -1.0453   -2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    1.9363    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422   -1.2911   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7882   -2.6135   -2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0430   -2.0081   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2273   -0.0501    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2918    1.1008    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1402    2.8072    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 11  6  1  0
 28 23  1  0
 18  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  0
  7 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 30 49  1  0
 30 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{[(2S)-2-{[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridin-6-yl)(hydroxy)methylidene]amino}-1-hydroxypropylidene]amino}benzene-1-carboximidate	Generator

Chemical Formula

C₁₉H₁₉N₇O₅

Average Mass

425.4050 Da

Monoisotopic Mass

425.14477 Da

IUPAC Name

2-[(2S)-2-[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridin-6-yl)formamido]propanamido]benzamide

Traditional Name

2-[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridin-6-yl)formamido]propanamido]benzamide

CAS Registry Number

Not Available

SMILES

C[C@H](NC(=O)C1=CN=C2N(C)C(=O)N(C)C(=O)C2=N1)C(=O)NC1=CC=CC=C1C(N)=O

InChI Identifier

InChI=1S/C19H19N7O5/c1-9(16(28)24-11-7-5-4-6-10(11)14(20)27)22-17(29)12-8-21-15-13(23-12)18(30)26(3)19(31)25(15)2/h4-9H,1-3H3,(H2,20,27)(H,22,29)(H,24,28)/t9-/m0/s1

InChI Key

IQOHPUBEUCHHAI-VIFPVBQESA-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
Aspergillus	NPAtlas	25001296

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	0.11	ALOGPS
logP	-0.18	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.02	ChemAxon
pKa (Strongest Basic)	-0.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	167.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.95 m³·mol⁻¹	ChemAxon
Polarizability	42.86 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

NPA008655

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34981999

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118708143

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Penilumamide D (NP0013038)

MOL for NP0013038 (Penilumamide D)

3D MOL for NP0013038 (Penilumamide D)

3D SDF for NP0013038 (Penilumamide D)

3D-SDF for NP0013038 (Penilumamide D)

PDB for NP0013038 (Penilumamide D)

3D PDB for NP0013038 (Penilumamide D)

SMILES for NP0013038 (Penilumamide D)

INCHI for NP0013038 (Penilumamide D)

Structure for NP0013038 (Penilumamide D)

3D Structure for NP0013038 (Penilumamide D)