NP-MRD: Showing NP-Card for Nanamin B (NP0350745)

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Record Information

Version

2.0

Created at

2025-02-25 20:08:35 UTC

Updated at

2025-06-12 01:07:58 UTC

NP-MRD ID

NP0350745

Natural Product DOI

https://doi.org/10.57994/3729

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nanamin B

Description

Based on a literature review very few articles have been published on Nanamin B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252320152D          

 62 67  0  0  1  0            999 V2000
    1.8475    5.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    5.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    4.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    3.7474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7983    3.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    2.8212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    2.6723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4212    3.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327    3.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891    2.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069    2.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558    3.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    4.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2355    4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585    3.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    1.7461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994    1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8791    0.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551    0.1151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1592    0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8836    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388    1.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7385   -0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848   -1.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014   -2.2771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9503   -2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334   -3.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4823   -4.1129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3654   -4.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480   -3.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -2.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561   -3.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130   -3.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2498   -2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    0.4972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -4.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812   -4.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -3.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554   -0.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    1.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    1.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331    4.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3894    3.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    3.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873    4.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    5.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    5.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    6.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    6.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    7.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    8.0398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  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
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 20 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 39 45  1  0  0  0  0
 37 46  1  6  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 35 49  2  0  0  0  0
 27 50  2  0  0  0  0
 21 51  2  0  0  0  0
 18 52  2  0  0  0  0
  5 53  2  0  0  0  0
  4 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
  3 56  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
M  END


  Mrv2104 05252320152D          

 62 67  0  0  1  0            999 V2000
    1.8475    5.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    5.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    4.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    3.7474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7983    3.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    2.8212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    2.6723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4212    3.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327    3.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891    2.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069    2.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558    3.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2498   -2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
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  7 18  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 46  1  6  0  0  0
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 35 49  2  0  0  0  0
 27 50  2  0  0  0  0
 21 51  2  0  0  0  0
 18 52  2  0  0  0  0
  5 53  2  0  0  0  0
  4 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
  3 56  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1NC(=O)C(NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H]2CCCN2C(=O)C2CCC(=O)N2)OC2=CC=C(C[C@H](NC(=O)[C@H](CCS(C)=O)NC1=O)C(O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C42H52N8O11S/c1-22(2)34-38(55)45-28(16-18-62(3)60)35(52)47-31(42(58)59)19-23-10-12-25(13-11-23)61-40(39(56)48-34)49-36(53)30(20-24-21-43-27-8-5-4-7-26(24)27)46-37(54)32-9-6-17-50(32)41(57)29-14-15-33(51)44-29/h4-5,7-8,10-13,21-22,28-32,34,40,43H,6,9,14-20H2,1-3H3,(H,44,51)(H,45,55)(H,46,54)(H,47,52)(H,48,56)(H,49,53)(H,58,59)/t28-,29?,30-,31-,32-,34-,40?,62?/m0/s1

> <INCHI_KEY>
KNKGIHWXAPDPES-FHVKQRJUSA-N

> <FORMULA>
C42H52N8O11S

> <MOLECULAR_WEIGHT>
876.98

> <EXACT_MASS>
876.3476257

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
88.58677450408443

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,9S,12S)-3-[(2S)-3-(1H-indol-3-yl)-2-{[(2S)-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-9-(2-methanesulfinylethyl)-4,7,10-trioxo-6-(propan-2-yl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid

> <JCHEM_LOGP>
-1.7578558740000019

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.252313227308306

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.374516364311088

> <JCHEM_POLAR_SURFACE_AREA>
274.29999999999995

> <JCHEM_REFRACTIVITY>
222.63320000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6S,9S,12S)-3-[(2S)-3-(1H-indol-3-yl)-2-{[(2S)-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-6-isopropyl-9-(2-methanesulfinylethyl)-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  O   UNK     0       3.449   9.782   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.909   9.739   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.177   8.384   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.842   6.995   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.357   6.717   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.873   5.266   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.388   4.988   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.386   6.161   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.901   5.883   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.566   4.494   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      10.093   4.698   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      10.371   6.212   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.016   6.945   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.973   8.484   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.285   9.291   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.640   8.559   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.683   7.019   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.905   3.537   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       7.419   3.259   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       7.936   1.809   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.519   1.959   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      10.974   1.361   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      12.050   0.215   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.364   1.018   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.716   0.281   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.326   2.557   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.578  -1.266   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      12.478  -2.838   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      11.763  -4.251   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.974  -5.202   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.756  -6.726   0.000  0.00  0.00           C+0
HETATM   32  S   UNK     0      13.967  -7.677   0.000  0.00  0.00           S+0
HETATM   33  C   UNK     0      13.749  -9.202   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.396  -7.104   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.568  -5.274   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       9.065  -5.749   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       7.491  -5.638   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.066  -4.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.291  -3.531   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.053  -2.552   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.257  -1.003   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.695  -0.368   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.618   0.928   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.904  -1.349   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.709  -2.873   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.091  -7.126   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.603  -7.522   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.178  -8.216   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      11.316  -6.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      14.103  -1.051   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.745   3.483   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.907   2.365   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.355   7.890   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.727   5.933   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.628   6.666   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.350   8.180   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.102  11.050   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.433  11.169   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.795  12.665   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       1.689  12.474   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       0.517  13.472   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.635  15.008   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
CONECT    3    2    4   56                                                  
CONECT    4    3    5   54                                                  
CONECT    5    4    6   53                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    9   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    7   19   52                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   43                                                  
CONECT   21   20   22   51                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28   50                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29   36   49                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   20                                                       
CONECT   44   42   45                                                       
CONECT   45   44   39                                                       
CONECT   46   37   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   35                                                            
CONECT   50   27                                                            
CONECT   51   21                                                            
CONECT   52   18                                                            
CONECT   53    5                                                            
CONECT   54    4   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55    3                                                       
CONECT   57    2   58   60                                                  
CONECT   58   57   59                                                       
CONECT   59   58   61                                                       
CONECT   60   57   61                                                       
CONECT   61   60   59   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₂N₈O₁₁S

Average Mass

876.9800 Da

Monoisotopic Mass

876.34763 Da

IUPAC Name

(6S,9S,12S)-3-[(2S)-3-(1H-indol-3-yl)-2-{[(2S)-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-9-(2-methanesulfinylethyl)-4,7,10-trioxo-6-(propan-2-yl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid

Traditional Name

(6S,9S,12S)-3-[(2S)-3-(1H-indol-3-yl)-2-{[(2S)-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-6-isopropyl-9-(2-methanesulfinylethyl)-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1NC(=O)C(NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H]2CCCN2C(=O)C2CCC(=O)N2)OC2=CC=C(C[C@H](NC(=O)[C@H](CCS(C)=O)NC1=O)C(O)=O)C=C2

InChI Identifier

InChI=1S/C42H52N8O11S/c1-22(2)34-38(55)45-28(16-18-62(3)60)35(52)47-31(42(58)59)19-23-10-12-25(13-11-23)61-40(39(56)48-34)49-36(53)30(20-24-21-43-27-8-5-4-7-26(24)27)46-37(54)32-9-6-17-50(32)41(57)29-14-15-33(51)44-29/h4-5,7-8,10-13,21-22,28-32,34,40,43H,6,9,14-20H2,1-3H3,(H,44,51)(H,45,55)(H,46,54)(H,47,52)(H,48,56)(H,49,53)(H,58,59)/t28-,29?,30-,31-,32-,34-,40?,62?/m0/s1

InChI Key

KNKGIHWXAPDPES-FHVKQRJUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	[email protected]	Northeastern University	Jakob K Reinhardt	2025-03-27	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	[email protected]	Northeastern University	Jakob K Reinhardt	2025-02-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	[email protected]	Northeastern University	Jakob K Reinhardt	2025-02-25	View Spectrum
DEPTQ NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	[email protected]	Northeastern University	Jakob K Reinhardt	2025-02-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	[email protected]	Northeastern University	Jakob K Reinhardt	2025-02-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	[email protected]	Northeastern University	Jakob K Reinhardt	2025-02-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700.164323488 MHz, C2D6OS, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700.164323488, C2D6OS, simulated)	[email protected]	Northeastern University	Jakob K Reinhardt	2025-02-25	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Nicotiana benthamiana		Not Available

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	-1.8	ChemAxon
pKa (Strongest Acidic)	3.37	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	274.3 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	222.63 m³·mol⁻¹	ChemAxon
Polarizability	88.59 Å³	ChemAxon
Number of Rings	6	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

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

Showing NP-Card for Nanamin B (NP0350745)

MOL for NP0350745 (Nanamin B)

3D MOL for NP0350745 (Nanamin B)

3D SDF for NP0350745 (Nanamin B)

3D-SDF for NP0350745 (Nanamin B)

PDB for NP0350745 (Nanamin B)

3D PDB for NP0350745 (Nanamin B)

SMILES for NP0350745 (Nanamin B)

INCHI for NP0350745 (Nanamin B)

Structure for NP0350745 (Nanamin B)

3D Structure for NP0350745 (Nanamin B)