NP-MRD: Showing NP-Card for Penilumamide (NP0009137)

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Record Information

Version

2.0

Created at

2020-12-09 06:34:47 UTC

Updated at

2021-07-15 17:02:24 UTC

NP-MRD ID

NP0009137

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penilumamide

Provided By

NPAtlas

Description

CHEMBL3315353 belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Penilumamide is found in Penicillium. Penilumamide was first documented in 2010 (PMID: 20401392). Based on a literature review very few articles have been published on CHEMBL3315353.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106323D          

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  Mrv1652306242106323D          

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   -3.5439    0.2647   -1.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583    0.3551   -1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848    0.5868   -2.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1591    0.2789   -1.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2150    0.4589   -2.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4422    0.0311   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6428   -0.0450    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640   -0.1336    0.8986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8141   -0.4025    2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    2.3782   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109    1.5687   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814    1.7005   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4575   -3.1348   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393   -5.3699   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -5.6670    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -3.7292    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -0.2736   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    0.3682   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    1.4463    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679    1.1034    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227    2.2789    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    2.6732   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.6804    3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077    3.0448    3.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    3.2240    3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804   -0.1588    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -0.2817    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1067    0.8594   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8409    1.1340   -3.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3822   -0.5317   -2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391   -0.7260    2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2253    0.5250    2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5798   -1.2180    2.3668 H   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 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
 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
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10  5  1  0  0  0  0
 28 23  1  0  0  0  0
 35 26  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
 11 44  1  0  0  0  0
 14 45  1  6  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 20 53  1  0  0  0  0
 24 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 36 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009137

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(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])C([H])([H])[S@@](=O)C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N6O7S/c1-27-17-16(20(31)28(2)22(27)33)24-15(11-23-17)19(30)26-14(9-10-36(4)34)18(29)25-13-8-6-5-7-12(13)21(32)35-3/h5-8,11,14H,9-10H2,1-4H3,(H,25,29)(H,26,30)/t14-,36-/m0/s1

> <INCHI_KEY>
HBYOXRNNWKRVRJ-AWQBSFGZSA-N

> <FORMULA>
C22H24N6O7S

> <MOLECULAR_WEIGHT>
516.53

> <EXACT_MASS>
516.142718311

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
52.01248588203187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(2S)-2-[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridin-6-yl)formamido]-4-[(S)-methanesulfinyl]butanamido]benzoate

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.749703777

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.445331013058777

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.832360098076403

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4354002957937833

> <JCHEM_POLAR_SURFACE_AREA>
167.97

> <JCHEM_REFRACTIVITY>
130.74599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridin-6-yl)formamido]-4-[(S)-methanesulfinyl]butanamido]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
    6.2927    1.5487   -1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8884   -4.4927   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -4.6764   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668   -3.5603   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -2.2882   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -1.1842   -0.4529 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -1.1335   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -2.0950    0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9810    1.2991    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    2.5228    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    3.9722    1.0505 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.0074    3.6941    2.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    5.1202    0.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.0416    0.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    0.2011   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    0.4432   -1.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    0.1057   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -0.1462    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -0.2271    1.5104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1534   -0.0640    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445    0.1898   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    0.2647   -1.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583    0.3551   -1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848    0.5868   -2.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1591    0.2789   -1.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2150    0.4589   -2.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4422    0.0311   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6428   -0.0450    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640   -0.1336    0.8986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8141   -0.4025    2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    2.3782   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109    1.5687   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814    1.7005   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4575   -3.1348   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393   -5.3699   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -5.6670    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -3.7292    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -0.2736   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    0.3682   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    1.4463    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679    1.1034    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227    2.2789    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    2.6732   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.6804    3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077    3.0448    3.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    3.2240    3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804   -0.1588    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -0.2817    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1067    0.8594   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8409    1.1340   -3.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3822   -0.5317   -2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391   -0.7260    2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2253    0.5250    2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5798   -1.2180    2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 17 19  2  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 10  5  1  0
 28 23  1  0
 35 26  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 14 45  1  6
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 20 53  1  0
 24 54  1  0
 32 55  1  0
 32 56  1  0
 32 57  1  0
 36 58  1  0
 36 59  1  0
 36 60  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       6.293   1.549  -1.363  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.638   0.356  -1.060  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.239  -0.862  -1.039  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.495  -0.835  -1.330  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.582  -2.105  -0.726  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.395  -3.259  -0.710  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.888  -4.493  -0.393  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.564  -4.676  -0.075  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.767  -3.560  -0.089  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.250  -2.288  -0.408  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.380  -1.184  -0.453  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.048  -1.133  -0.041  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.441  -2.095   0.440  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.290   0.147  -0.179  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.981   1.299   0.499  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.113   2.523   0.287  0.00  0.00           C+0
HETATM   17  S   UNK     0       1.833   3.972   1.050  0.00  0.00           S+0
HETATM   18  C   UNK     0       2.007   3.694   2.815  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.832   5.120   0.874  0.00  0.00           O+0
HETATM   20  N   UNK     0      -0.070   0.042   0.290  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.152   0.201  -0.582  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.916   0.443  -1.815  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.536   0.106  -0.157  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.861  -0.146   1.154  0.00  0.00           C+0
HETATM   25  N   UNK     0      -4.177  -0.227   1.510  0.00  0.00           N+0
HETATM   26  C   UNK     0      -5.153  -0.064   0.599  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.845   0.190  -0.723  0.00  0.00           C+0
HETATM   28  N   UNK     0      -3.544   0.265  -1.049  0.00  0.00           N+0
HETATM   29  C   UNK     0      -5.858   0.355  -1.646  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.585   0.587  -2.852  0.00  0.00           O+0
HETATM   31  N   UNK     0      -7.159   0.279  -1.311  0.00  0.00           N+0
HETATM   32  C   UNK     0      -8.215   0.459  -2.313  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.442   0.031  -0.019  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.643  -0.045   0.321  0.00  0.00           O+0
HETATM   35  N   UNK     0      -6.464  -0.134   0.899  0.00  0.00           N+0
HETATM   36  C   UNK     0      -6.814  -0.403   2.297  0.00  0.00           C+0
HETATM   37  H   UNK     0       5.550   2.378  -1.188  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.711   1.569  -2.376  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.081   1.700  -0.574  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.457  -3.135  -0.962  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.539  -5.370  -0.388  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.190  -5.667   0.173  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.738  -3.729   0.156  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.764  -0.274  -0.868  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.274   0.368  -1.273  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.991   1.446   0.026  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.168   1.103   1.573  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.123   2.279   0.744  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.016   2.673  -0.808  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.154   4.680   3.335  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.908   3.045   3.013  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.091   3.224   3.222  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.180  -0.159   1.313  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.103  -0.282   1.910  0.00  0.00           H+0
HETATM   55  H   UNK     0      -9.107   0.859  -1.832  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.841   1.134  -3.116  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.382  -0.532  -2.789  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.939  -0.726   2.870  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.225   0.525   2.771  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.580  -1.218   2.367  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7   40                                                  
CONECT    7    6    8   41                                                  
CONECT    8    7    9   42                                                  
CONECT    9    8   10   43                                                  
CONECT   10    9   11    5                                                  
CONECT   11   10   12   44                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20   45                                             
CONECT   15   14   16   46   47                                             
CONECT   16   15   17   48   49                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   50   51   52                                             
CONECT   19   17                                                            
CONECT   20   14   21   53                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25   54                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31   55   56   57                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   26                                                  
CONECT   36   35   58   59   60                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   11                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   20                                                            
CONECT   54   24                                                            
CONECT   55   32                                                            
CONECT   56   32                                                            
CONECT   57   32                                                            
CONECT   58   36                                                            
CONECT   59   36                                                            
CONECT   60   36                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

RDKit          3D

60 62  0  0  0  0  0  0  0  0999 V2000
    6.2927    1.5487   -1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    0.3555   -1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -0.8623   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4947   -0.8353   -1.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817   -2.1048   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948   -3.2594   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884   -4.4927   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -4.6764   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668   -3.5603   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -2.2882   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -1.1842   -0.4529 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -1.1335   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -2.0950    0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    0.1467   -0.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9810    1.2991    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    2.5228    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    3.9722    1.0505 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.0074    3.6941    2.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    5.1202    0.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.0416    0.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    0.2011   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    0.4432   -1.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    0.1057   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -0.1462    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -0.2271    1.5104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1534   -0.0640    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445    0.1898   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    0.2647   -1.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583    0.3551   -1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848    0.5868   -2.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1591    0.2789   -1.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2150    0.4589   -2.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4422    0.0311   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6428   -0.0450    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640   -0.1336    0.8986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8141   -0.4025    2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    2.3782   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109    1.5687   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814    1.7005   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4575   -3.1348   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393   -5.3699   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -5.6670    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -3.7292    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -0.2736   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    0.3682   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    1.4463    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679    1.1034    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227    2.2789    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    2.6732   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.6804    3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077    3.0448    3.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    3.2240    3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804   -0.1588    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -0.2817    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1067    0.8594   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8409    1.1340   -3.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3822   -0.5317   -2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391   -0.7260    2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2253    0.5250    2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5798   -1.2180    2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 17 19  2  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 10  5  1  0
 28 23  1  0
 35 26  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 14 45  1  6
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 20 53  1  0
 24 54  1  0
 32 55  1  0
 32 56  1  0
 32 57  1  0
 36 58  1  0
 36 59  1  0
 36 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridin-6-yl)(hydroxy)methylidene]amino}-4-methanesulfinyl-N-[2-(methoxycarbonyl)phenyl]butanimidate	Generator
(2S)-2-{[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridin-6-yl)(hydroxy)methylidene]amino}-4-methanesulphinyl-N-[2-(methoxycarbonyl)phenyl]butanimidate	Generator
(2S)-2-{[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridin-6-yl)(hydroxy)methylidene]amino}-4-methanesulphinyl-N-[2-(methoxycarbonyl)phenyl]butanimidic acid	Generator

Chemical Formula

C₂₂H₂₄N₆O₇S

Average Mass

516.5300 Da

Monoisotopic Mass

516.14272 Da

IUPAC Name

methyl 2-[(2S)-2-[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridin-6-yl)formamido]-4-[(S)-methanesulfinyl]butanamido]benzoate

Traditional Name

methyl 2-[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridin-6-yl)formamido]-4-[(S)-methanesulfinyl]butanamido]benzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=CC=C1NC(=O)[C@H](CCS(C)=O)NC(=O)C1=CN=C2N(C)C(=O)N(C)C(=O)C2=N1

InChI Identifier

InChI=1S/C22H24N6O7S/c1-27-17-16(20(31)28(2)22(27)33)24-15(11-23-17)19(30)26-14(9-10-36(4)34)18(29)25-13-8-6-5-7-12(13)21(32)35-3/h5-8,11,14H,9-10H2,1-4H3,(H,25,29)(H,26,30)/t14-,36?/m0/s1

InChI Key

HBYOXRNNWKRVRJ-AWQBSFGZSA-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
Penicillium	NPAtlas	20401392

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Benzoate ester
Pteridine
Anilide
Pyrazine carboxylic acid or derivatives
Pyrazinecarboxamide
2-heteroaryl carboxamide
Benzoyl
N-arylamide
Pyrimidone
Fatty amide
Fatty acyl
Pyrazine
Pyrimidine
Vinylogous amide
Methyl ester
Heteroaromatic compound
Secondary carboxylic acid amide
Urea
Sulfoxide
Carboxamide group
Lactam
Carboxylic acid ester
Sulfinyl compound
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.07	ALOGPS
logP	-0.75	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.83	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	167.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	130.75 m³·mol⁻¹	ChemAxon
Polarizability	52.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA000513

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27025365

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118708142

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Meyer SW, Mordhorst TF, Lee C, Jensen PR, Fenical W, Kock M: Penilumamide, a novel lumazine peptide isolated from the marine-derived fungus, Penicillium sp. CNL-338. Org Biomol Chem. 2010 May 7;8(9):2158-63. doi: 10.1039/b910629d. Epub 2010 Mar 11. [PubMed:20401392 ]

Showing NP-Card for Penilumamide (NP0009137)

MOL for NP0009137 (Penilumamide)

3D MOL for NP0009137 (Penilumamide)

3D SDF for NP0009137 (Penilumamide)

3D-SDF for NP0009137 (Penilumamide)

PDB for NP0009137 (Penilumamide)

3D PDB for NP0009137 (Penilumamide)

SMILES for NP0009137 (Penilumamide)

INCHI for NP0009137 (Penilumamide)

Structure for NP0009137 (Penilumamide)

3D Structure for NP0009137 (Penilumamide)