NP-MRD: Showing NP-Card for Cytosaminomycin C (NP0022717)

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Record Information

Version

2.0

Created at

2021-01-06 07:54:01 UTC

Updated at

2021-07-15 17:39:47 UTC

NP-MRD ID

NP0022717

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cytosaminomycin C

Provided By

NPAtlas

Description

Cytosaminomycin C is found in Streptomyces and Streptomyces anakusaensis KO-8119. Based on a literature review very few articles have been published on N-{1-[(2R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-2-hydroxy-1,4-dihydropyrimidin-4-ylidene}-3-methylbut-2-enamide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105373D          

 71 73  0  0  0  0            999 V2000
   10.7449    0.0742    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789   -0.4435    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3422   -0.2029    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469    0.5755   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0792    1.0947   -1.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8370    0.8845   -1.3634 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386    0.4049   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613   -0.7018   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
M  END

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
   10.7449    0.0742    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 64  1  1
 27 65  1  0
 28 66  1  1
 29 67  1  0
 30 68  1  1
 31 69  1  0
 31 70  1  0
 31 71  1  0
M  END


  Mrv1652306242105373D          

 71 73  0  0  0  0            999 V2000
   10.7449    0.0742    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789   -0.4435    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7421   -1.2932    2.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -0.2029    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469    0.5755   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0792    1.0947   -1.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8370    0.8845   -1.3634 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386    0.4049   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613   -0.7018   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -1.0383   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -0.2948   -0.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145   -0.6186   -0.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0874    0.3219    0.7862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3660    0.3271    1.0356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7202    1.4714    1.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217    0.2650   -0.2108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4328   -0.2461    0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    0.5619   -0.0204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3178   -0.0263   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512   -0.6258   -0.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0061   -1.5611   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3911    0.4572   -0.0452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5469    0.0703    0.6485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4363   -0.5564    1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7614   -0.0575   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6282    1.4949    0.7427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3586    2.6446   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    0.9906    1.1933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4203    0.0652    2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -0.5685   -1.2987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2270   -0.2350   -2.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -0.2748   -1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373    0.8015   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    1.4859   -1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    1.1603   -1.5720 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7565    1.1816    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7076   -0.2242    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8238   -0.2437   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6387   -2.3372    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547   -1.0502    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9768   -0.9878    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   -0.5923    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    1.5528   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044   -1.3913   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -1.9090    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -1.6757   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -0.0217    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058    1.3179    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038   -0.5433    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982    1.3142    2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    1.2868   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    1.5110   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064   -1.2618    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0399   -1.8657   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8354   -1.1787   -2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011   -2.5150   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7214    0.9688   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4393   -0.9541    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7366   -1.4126    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2109    0.2224    2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4273   -0.8853    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6083   -0.0597   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3639    0.8804    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    1.8393    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    2.3130   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    1.8933    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394   -0.4439    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -1.6567   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    0.8362   -2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -0.2946   -3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -0.9348   -2.8675 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  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35  8  2  0  0  0  0
 32 12  1  0  0  0  0
 28 18  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  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  0  0  0  0
  7 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  0  0  0  0
 12 46  1  1  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  1  0  0  0
 15 50  1  0  0  0  0
 16 51  1  6  0  0  0
 18 52  1  6  0  0  0
 20 53  1  1  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  6  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  1  0  0  0
 27 65  1  0  0  0  0
 28 66  1  1  0  0  0
 29 67  1  0  0  0  0
 30 68  1  1  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]([H])(O[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H])N1C([H])=C([H])C(=NC1=O)N([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N4O8/c1-11(2)9-16(29)24-15-7-8-27(23(32)25-15)17-10-14(28)21(13(4)33-17)35-22-20(31)19(30)18(26(5)6)12(3)34-22/h7-9,12-14,17-22,28,30-31H,10H2,1-6H3,(H,24,25,29,32)/t12-,13-,14-,17-,18-,19+,20-,21-,22-/m1/s1

> <INCHI_KEY>
QIFBWQHIMSOVGC-NJGLGVPISA-N

> <FORMULA>
C23H36N4O8

> <MOLECULAR_WEIGHT>
496.561

> <EXACT_MASS>
496.253314135

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
53.06971877159039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[(2R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-3-methylbut-2-enamide

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.1777524289999997

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.383949803643354

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.223117490671264

> <JCHEM_PKA_STRONGEST_BASIC>
8.22755253924295

> <JCHEM_POLAR_SURFACE_AREA>
153.39000000000004

> <JCHEM_REFRACTIVITY>
124.09629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[(2R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl}-3-methylbut-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
   10.7449    0.0742    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789   -0.4435    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7421   -1.2932    2.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -0.2029    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469    0.5755   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0792    1.0947   -1.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8370    0.8845   -1.3634 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386    0.4049   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613   -0.7018   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -1.0383   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -0.2948   -0.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145   -0.6186   -0.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0874    0.3219    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    0.3271    1.0356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7202    1.4714    1.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217    0.2650   -0.2108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4328   -0.2461    0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    0.5619   -0.0204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3178   -0.0263   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512   -0.6258   -0.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0061   -1.5611   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3911    0.4572   -0.0452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5469    0.0703    0.6485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4363   -0.5564    1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7614   -0.0575   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6282    1.4949    0.7427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3586    2.6446   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    0.9906    1.1933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4203    0.0652    2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -0.5685   -1.2987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2270   -0.2350   -2.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -0.2748   -1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373    0.8015   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    1.4859   -1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    1.1603   -1.5720 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7565    1.1816    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7076   -0.2242    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8238   -0.2437   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6387   -2.3372    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547   -1.0502    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9768   -0.9878    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   -0.5923    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    1.5528   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044   -1.3913   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -1.9090    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -1.6757   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -0.0217    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058    1.3179    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038   -0.5433    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982    1.3142    2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    1.2868   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    1.5110   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064   -1.2618    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0399   -1.8657   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8354   -1.1787   -2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011   -2.5150   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7214    0.9688   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4393   -0.9541    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7366   -1.4126    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2109    0.2224    2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4273   -0.8853    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6083   -0.0597   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3639    0.8804    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    1.8393    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    2.3130   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    1.8933    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394   -0.4439    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -1.6567   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    0.8362   -2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -0.2946   -3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -0.9348   -2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  1  0
 11 33  1  0
 33 34  2  0
 33 35  1  0
 35  8  2  0
 32 12  1  0
 28 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  7 43  1  0
  9 44  1  0
 10 45  1  0
 12 46  1  1
 13 47  1  0
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 15 50  1  0
 16 51  1  6
 18 52  1  6
 20 53  1  1
 21 54  1  0
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 21 56  1  0
 22 57  1  6
 24 58  1  0
 24 59  1  0
 24 60  1  0
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 25 63  1  0
 26 64  1  1
 27 65  1  0
 28 66  1  1
 29 67  1  0
 30 68  1  1
 31 69  1  0
 31 70  1  0
 31 71  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      10.745   0.074   0.053  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.579  -0.444   0.759  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.742  -1.293   2.009  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.342  -0.203   0.355  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.047   0.576  -0.795  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.079   1.095  -1.421  0.00  0.00           O+0
HETATM    7  N   UNK     0       6.837   0.885  -1.363  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.539   0.405  -1.104  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.261  -0.702  -0.376  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.924  -1.038  -0.122  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.920  -0.295  -0.582  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.515  -0.619  -0.332  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.087   0.322   0.786  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.366   0.327   1.036  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.720   1.471   1.748  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.222   0.265  -0.211  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.433  -0.246   0.182  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.513   0.562  -0.020  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.318  -0.026  -0.994  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.451  -0.626  -0.453  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.006  -1.561  -1.506  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.391   0.457  -0.045  0.00  0.00           C+0
HETATM   23  N   UNK     0      -7.547   0.070   0.649  0.00  0.00           N+0
HETATM   24  C   UNK     0      -7.436  -0.556   1.902  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.761  -0.058  -0.068  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.628   1.495   0.743  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.359   2.645  -0.037  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.263   0.991   1.193  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.420   0.065   2.180  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.560  -0.569  -1.299  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.227  -0.235  -2.641  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.777  -0.275  -1.441  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.237   0.802  -1.307  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.262   1.486  -1.731  0.00  0.00           O+0
HETATM   35  N   UNK     0       4.479   1.160  -1.572  0.00  0.00           N+0
HETATM   36  H   UNK     0      10.757   1.182   0.076  0.00  0.00           H+0
HETATM   37  H   UNK     0      11.708  -0.224   0.570  0.00  0.00           H+0
HETATM   38  H   UNK     0      10.824  -0.244  -1.005  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.639  -2.337   1.679  0.00  0.00           H+0
HETATM   40  H   UNK     0      10.755  -1.050   2.397  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.977  -0.988   2.771  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.542  -0.592   0.981  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.899   1.553  -2.261  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.004  -1.391  -0.008  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.681  -1.909   0.454  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.382  -1.676  -0.086  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.633  -0.022   1.694  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.506   1.318   0.529  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.604  -0.543   1.714  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.398   1.314   2.684  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.291   1.287  -0.643  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.124   1.511  -0.495  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.106  -1.262   0.383  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.040  -1.866  -1.314  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.835  -1.179  -2.548  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.401  -2.515  -1.469  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.721   0.969  -0.995  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.439  -0.954   2.191  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.737  -1.413   1.965  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.211   0.222   2.681  0.00  0.00           H+0
HETATM   61  H   UNK     0      -9.427  -0.885   0.273  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.608  -0.060  -1.172  0.00  0.00           H+0
HETATM   63  H   UNK     0      -9.364   0.880   0.120  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.222   1.839   1.610  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.368   2.313  -0.988  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.755   1.893   1.639  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.639  -0.444   2.442  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.656  -1.657  -1.094  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.555   0.836  -2.601  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.504  -0.295  -3.479  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.048  -0.935  -2.868  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   39   40   41                                             
CONECT    4    2    5   42                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   43                                                  
CONECT    8    7    9   35                                                  
CONECT    9    8   10   44                                                  
CONECT   10    9   11   45                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13   32   46                                             
CONECT   13   12   14   47   48                                             
CONECT   14   13   15   16   49                                             
CONECT   15   14   50                                                       
CONECT   16   14   17   30   51                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   28   52                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22   53                                             
CONECT   21   20   54   55   56                                             
CONECT   22   20   23   26   57                                             
CONECT   23   22   24   25                                                  
CONECT   24   23   58   59   60                                             
CONECT   25   23   61   62   63                                             
CONECT   26   22   27   28   64                                             
CONECT   27   26   65                                                       
CONECT   28   26   29   18   66                                             
CONECT   29   28   67                                                       
CONECT   30   16   31   32   68                                             
CONECT   31   30   69   70   71                                             
CONECT   32   30   12                                                       
CONECT   33   11   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    8                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    7                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   18                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END

RDKit          3D

71 73  0  0  0  0  0  0  0  0999 V2000
   10.7449    0.0742    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2613   -0.7018   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5145   -0.6186   -0.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0874    0.3219    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    0.3271    1.0356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7202    1.4714    1.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7076   -0.2242    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8238   -0.2437   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6387   -2.3372    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547   -1.0502    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9768   -0.9878    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   -0.5923    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    1.5528   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5058    1.3179    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0482   -0.9348   -2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  1  0
 11 33  1  0
 33 34  2  0
 33 35  1  0
 35  8  2  0
 32 12  1  0
 28 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  7 43  1  0
  9 44  1  0
 10 45  1  0
 12 46  1  1
 13 47  1  0
 13 48  1  0
 14 49  1  1
 15 50  1  0
 16 51  1  6
 18 52  1  6
 20 53  1  1
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  6
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  1
 27 65  1  0
 28 66  1  1
 29 67  1  0
 30 68  1  1
 31 69  1  0
 31 70  1  0
 31 71  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₃H₃₆N₄O₈

Average Mass

496.5610 Da

Monoisotopic Mass

496.25331 Da

IUPAC Name

N-{1-[(2R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-3-methylbut-2-enamide

Traditional Name

N-{1-[(2R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl}-3-methylbut-2-enamide

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@H]([C@H](O)[C@H]1O)N(C)C)N1C=CC(NC(=O)C=C(C)C)=NC1=O

InChI Identifier

InChI=1S/C23H36N4O8/c1-11(2)9-16(29)24-15-7-8-27(23(32)25-15)17-10-14(28)21(13(4)33-17)35-22-20(31)19(30)18(26(5)6)12(3)34-22/h7-9,12-14,17-22,28,30-31H,10H2,1-6H3,(H,24,25,29,32)/t12-,13-,14-,17-,18-,19+,20-,21-,22-/m1/s1

InChI Key

QIFBWQHIMSOVGC-NJGLGVPISA-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	8071122
Streptomyces anakusaensis KO-8119	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.58	ALOGPS
logP	-0.18	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.39 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.1 m³·mol⁻¹	ChemAxon
Polarizability	53.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA004116

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

165791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

190896

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cytosaminomycin C (NP0022717)

MOL for NP0022717 (Cytosaminomycin C)

3D MOL for NP0022717 (Cytosaminomycin C)

3D SDF for NP0022717 (Cytosaminomycin C)

3D-SDF for NP0022717 (Cytosaminomycin C)

PDB for NP0022717 (Cytosaminomycin C)

3D PDB for NP0022717 (Cytosaminomycin C)

SMILES for NP0022717 (Cytosaminomycin C)

INCHI for NP0022717 (Cytosaminomycin C)

Structure for NP0022717 (Cytosaminomycin C)

3D Structure for NP0022717 (Cytosaminomycin C)