NP-MRD: Showing NP-Card for Dehydrosinefungin V (NP0009482)

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Record Information

Version

2.0

Created at

2020-12-09 06:51:28 UTC

Updated at

2021-07-15 17:03:23 UTC

NP-MRD ID

NP0009482

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dehydrosinefungin V

Provided By

NPAtlas

Description

Dehydrosinefungin V is found in Streptomyces. Dehydrosinefungin V was first documented in 2010 (PMID: 20859291). Based on a literature review very few articles have been published on Dehydrosinefungin V.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106353D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242106353D          

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   -5.3848   -0.1600   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1982    0.8502   -1.6717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6470    1.4680   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    2.5482   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0680    3.2214   -1.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7343    2.9093    0.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1966    2.2789    1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3741    1.2307    1.7533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0755    0.7954    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -2.2828    0.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1264   -3.4638    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   -1.9473   -0.2271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7237   -2.9663    0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0514   -0.1931    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315    0.3583    1.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2858   -0.4775    0.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010    2.2020   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    2.1428   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941    1.8874   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593   -0.0549   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070   -1.0621   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -0.4711   -3.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028    0.6495   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801   -1.5924   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    0.8908    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -1.2006    3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    0.9087    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117    1.2577    2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -1.9187    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.5513    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753    1.0248    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -0.3249   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -1.3877   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    1.3734   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    0.7313   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442    0.9309    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287   -1.5159    1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -0.8056   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0430    3.5538   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5245    3.3844   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4454    2.6396    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -2.4802   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -3.8898    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -1.7193   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -3.6230   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1254    0.0447    0.3456 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 15  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  6  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  6  0  0  0
  5 43  1  0  0  0  0
  8 44  1  1  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  6  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  0  0  0  0
 17 55  1  1  0  0  0
 19 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 25 59  1  0  0  0  0
 28 60  1  6  0  0  0
 29 61  1  0  0  0  0
 30 62  1  6  0  0  0
 31 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(\[H])=C1\O[C@@]([H])(N2C([H])=NC3=C(N=C([H])N=C23)N([H])[H])[C@]([H])(O[H])[C@]1([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N8O6/c1-8(2)12(20(32)33)27-18(31)10(22)4-3-9(21)5-11-14(29)15(30)19(34-11)28-7-26-13-16(23)24-6-25-17(13)28/h5-10,12,14-15,19,29-30H,3-4,21-22H2,1-2H3,(H,27,31)(H,32,33)(H2,23,24,25)/b11-5+/t9-,10-,12-,14+,15+,19+/m0/s1

> <INCHI_KEY>
UDECQDDIZRDHFH-FSMGVUPRSA-N

> <FORMULA>
C20H30N8O6

> <MOLECULAR_WEIGHT>
478.51

> <EXACT_MASS>
478.228830718

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.42174418502231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,5S)-2,5-diamino-6-[(2E,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-4.856814872839507

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.465848207693767

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.567813373138024

> <JCHEM_PKA_STRONGEST_BASIC>
9.27348885048942

> <JCHEM_POLAR_SURFACE_AREA>
237.74999999999997

> <JCHEM_REFRACTIVITY>
120.3544

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,5S)-2,5-diamino-6-[(2E,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
    5.6957    1.7136   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512    0.2199   -1.3058 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7099   -0.1935   -2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -0.5117    0.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6739   -0.0964    0.8416 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -1.0294    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674   -2.2370    0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -0.6278    2.0780 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6628    0.7948    2.3808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -0.8445    1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -0.0234    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -0.3093   -0.5330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2726    0.4610   -1.7687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.0551    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.7034    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851   -0.5252    1.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -1.1257    0.8727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2952   -0.2110    0.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848   -0.1600   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1982    0.8502   -1.6717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6470    1.4680   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    2.5482   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0680    3.2214   -1.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7343    2.9093    0.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1966    2.2789    1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3741    1.2307    1.7533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0755    0.7954    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -2.2828    0.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1264   -3.4638    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   -1.9473   -0.2271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7237   -2.9663    0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0514   -0.1931    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315    0.3583    1.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2858   -0.4775    0.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010    2.2020   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    2.1428   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941    1.8874   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593   -0.0549   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070   -1.0621   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -0.4711   -3.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028    0.6495   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801   -1.5924   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    0.8908    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -1.2006    3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    0.9087    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117    1.2577    2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -1.9187    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.5513    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753    1.0248    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -0.3249   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -1.3877   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    1.3734   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    0.7313   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442    0.9309    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287   -1.5159    1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -0.8056   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0430    3.5538   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5245    3.3844   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4454    2.6396    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -2.4802   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -3.8898    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -1.7193   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -3.6230   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1254    0.0447    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  4 32  1  0
 32 33  2  0
 32 34  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  6
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  6
  5 43  1  0
  8 44  1  1
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  6
 13 52  1  0
 13 53  1  0
 14 54  1  0
 17 55  1  1
 19 56  1  0
 23 57  1  0
 23 58  1  0
 25 59  1  0
 28 60  1  6
 29 61  1  0
 30 62  1  6
 31 63  1  0
 34 64  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       5.696   1.714  -1.069  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.651   0.220  -1.306  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.710  -0.194  -2.275  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.784  -0.512   0.013  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.674  -0.096   0.842  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.673  -1.029   1.230  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.767  -2.237   0.837  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.526  -0.628   2.078  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.663   0.795   2.381  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.221  -0.845   1.379  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.167  -0.023   0.095  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.182  -0.309  -0.533  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.273   0.461  -1.769  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.235   0.055   0.434  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.303  -0.703   0.540  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.385  -0.525   1.381  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.541  -1.126   0.873  0.00  0.00           C+0
HETATM   18  N   UNK     0      -5.295  -0.211   0.052  0.00  0.00           N+0
HETATM   19  C   UNK     0      -5.385  -0.160  -1.293  0.00  0.00           C+0
HETATM   20  N   UNK     0      -6.198   0.850  -1.672  0.00  0.00           N+0
HETATM   21  C   UNK     0      -6.647   1.468  -0.574  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.495   2.548  -0.380  0.00  0.00           C+0
HETATM   23  N   UNK     0      -8.068   3.221  -1.480  0.00  0.00           N+0
HETATM   24  N   UNK     0      -7.734   2.909   0.891  0.00  0.00           N+0
HETATM   25  C   UNK     0      -7.197   2.279   1.950  0.00  0.00           C+0
HETATM   26  N   UNK     0      -6.374   1.231   1.753  0.00  0.00           N+0
HETATM   27  C   UNK     0      -6.075   0.795   0.497  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.029  -2.283   0.076  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.126  -3.464   0.836  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.605  -1.947  -0.227  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.724  -2.966   0.153  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.051  -0.193   0.689  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.032   0.358   1.817  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.286  -0.478   0.130  0.00  0.00           O+0
HETATM   35  H   UNK     0       6.301   2.202  -1.853  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.672   2.143  -1.155  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.094   1.887  -0.054  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.659  -0.055  -1.719  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.307  -1.062  -1.929  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.264  -0.471  -3.247  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.403   0.650  -2.475  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.680  -1.592  -0.217  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.603   0.891   1.159  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.511  -1.201   3.035  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.098   0.909   3.329  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.712   1.258   2.416  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.114  -1.919   1.119  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.400  -0.551   2.034  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.275   1.025   0.392  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.003  -0.325  -0.560  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.245  -1.388  -0.732  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.781   1.373  -1.581  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.691   0.731  -2.079  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.144   0.931   1.053  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.129  -1.516   1.728  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.899  -0.806  -1.996  0.00  0.00           H+0
HETATM   57  H   UNK     0      -9.043   3.554  -1.420  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.524   3.384  -2.341  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.445   2.640   2.954  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.633  -2.480  -0.852  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.002  -3.890   0.729  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.434  -1.719  -1.285  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.661  -3.623  -0.595  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.125   0.045   0.346  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3    4   38                                             
CONECT    3    2   39   40   41                                             
CONECT    4    2    5   32   42                                             
CONECT    5    4    6   43                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   44                                             
CONECT    9    8   45   46                                                  
CONECT   10    8   11   47   48                                             
CONECT   11   10   12   49   50                                             
CONECT   12   11   13   14   51                                             
CONECT   13   12   52   53                                                  
CONECT   14   12   15   54                                                  
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   28   55                                             
CONECT   18   17   19   27                                                  
CONECT   19   18   20   56                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   57   58                                                  
CONECT   24   22   25                                                       
CONECT   25   24   26   59                                                  
CONECT   26   25   27                                                       
CONECT   27   26   18   21                                                  
CONECT   28   17   29   30   60                                             
CONECT   29   28   61                                                       
CONECT   30   28   31   15   62                                             
CONECT   31   30   63                                                       
CONECT   32    4   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   64                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   17                                                            
CONECT   56   19                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   25                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   34                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

RDKit          3D

64 66  0  0  0  0  0  0  0  0999 V2000
    5.6957    1.7136   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512    0.2199   -1.3058 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7099   -0.1935   -2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -0.5117    0.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6739   -0.0964    0.8416 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -1.0294    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674   -2.2370    0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -0.6278    2.0780 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6628    0.7948    2.3808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -0.8445    1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -0.0234    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -0.3093   -0.5330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2726    0.4610   -1.7687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.0551    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.7034    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851   -0.5252    1.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -1.1257    0.8727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2952   -0.2110    0.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848   -0.1600   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1982    0.8502   -1.6717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6470    1.4680   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    2.5482   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0680    3.2214   -1.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7343    2.9093    0.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1966    2.2789    1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3741    1.2307    1.7533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0755    0.7954    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -2.2828    0.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1264   -3.4638    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   -1.9473   -0.2271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7237   -2.9663    0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0514   -0.1931    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315    0.3583    1.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2858   -0.4775    0.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010    2.2020   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    2.1428   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941    1.8874   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593   -0.0549   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070   -1.0621   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -0.4711   -3.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028    0.6495   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801   -1.5924   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    0.8908    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -1.2006    3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    0.9087    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117    1.2577    2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -1.9187    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.5513    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753    1.0248    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -0.3249   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -1.3877   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    1.3734   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    0.7313   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442    0.9309    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287   -1.5159    1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -0.8056   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0430    3.5538   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5245    3.3844   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4454    2.6396    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -2.4802   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -3.8898    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -1.7193   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -3.6230   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1254    0.0447    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  4 32  1  0
 32 33  2  0
 32 34  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  6
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  6
  5 43  1  0
  8 44  1  1
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  6
 13 52  1  0
 13 53  1  0
 14 54  1  0
 17 55  1  1
 19 56  1  0
 23 57  1  0
 23 58  1  0
 25 59  1  0
 28 60  1  6
 29 61  1  0
 30 62  1  6
 31 63  1  0
 34 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2S,5S)-2,5-diamino-6-[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]-1-hydroxyhexylidene]amino}-3-methylbutanoate	Generator

Chemical Formula

C₂₀H₃₀N₈O₆

Average Mass

478.5100 Da

Monoisotopic Mass

478.22883 Da

IUPAC Name

(2S)-2-[(2S,5S)-2,5-diamino-6-[(2E,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanamido]-3-methylbutanoic acid

Traditional Name

(2S)-2-[(2S,5S)-2,5-diamino-6-[(2E,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanamido]-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](NC(=O)[C@@H](N)CC[C@H](N)C=C1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)C(O)=O

InChI Identifier

InChI=1S/C20H30N8O6/c1-8(2)12(20(32)33)27-18(31)10(22)4-3-9(21)5-11-14(29)15(30)19(34-11)28-7-26-13-16(23)24-6-25-17(13)28/h5-10,12,14-15,19,29-30H,3-4,21-22H2,1-2H3,(H,27,31)(H,32,33)(H2,23,24,25)/t9-,10-,12-,14+,15+,19+/m0/s1

InChI Key

UDECQDDIZRDHFH-FSMGVUPRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	20859291

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	-2.5	ALOGPS
logP	-4.9	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	9.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	237.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	120.35 m³·mol⁻¹	ChemAxon
Polarizability	48.42 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA016239

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438220

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587606

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Niitsuma M, Hashida J, Iwatsuki M, Mori M, Ishiyama A, Namatame M, Nishihara-Tsukashima A, Matsumoto A, Takahashi Y, Yamada H, Otoguro K, Shiomi K, Omura S: Sinefungin VA and dehydrosinefungin V, new antitrypanosomal antibiotics produced by Streptomyces sp. K05-0178. J Antibiot (Tokyo). 2010 Nov;63(11):673-9. doi: 10.1038/ja.2010.102. Epub 2010 Sep 22. [PubMed:20859291 ]

Showing NP-Card for Dehydrosinefungin V (NP0009482)

MOL for NP0009482 (Dehydrosinefungin V)

3D MOL for NP0009482 (Dehydrosinefungin V)

3D SDF for NP0009482 (Dehydrosinefungin V)

3D-SDF for NP0009482 (Dehydrosinefungin V)

PDB for NP0009482 (Dehydrosinefungin V)

3D PDB for NP0009482 (Dehydrosinefungin V)

SMILES for NP0009482 (Dehydrosinefungin V)

INCHI for NP0009482 (Dehydrosinefungin V)

Structure for NP0009482 (Dehydrosinefungin V)

3D Structure for NP0009482 (Dehydrosinefungin V)