NP-MRD: Showing NP-Card for Blasticidin H (NP0021776)

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Record Information

Version

2.0

Created at

2021-01-06 07:02:40 UTC

Updated at

2021-07-15 17:37:15 UTC

NP-MRD ID

NP0021776

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Blasticidin H

Provided By

NPAtlas

Description

Blasticidin H is found in Streptomyces griseochromogenes. Blasticidin H was first documented in 1977 (PMID: 591456). Based on a literature review very few articles have been published on (2S,3S,5R,6S)-3-{[(3S)-3-amino-1-hydroxy-5-(N-methylcarbamimidamido)pentylidene]amino}-5-hydroxy-6-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105183D          

 59 60  0  0  0  0            999 V2000
   -7.0037    1.0768    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124   -0.2625    0.6947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0985   -0.4606    0.4213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7226    0.0709   -0.9407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2672   -0.1395   -1.2244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9087   -1.5424   -1.1981 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3836    0.6262   -0.2638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9614    0.3826   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -0.3409   -1.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    0.9654    0.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.7328   -0.1317 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2119    2.0329   -0.2541 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5564    1.7120   -0.8868 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5246    2.6423   -0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.2968   -0.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3858    0.1335   -0.4896 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003   -0.4398    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3682   -0.5945    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1211   -0.1649   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5325   -0.3272   -0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4575    0.3964   -1.5123 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158    0.5528   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    1.0906   -2.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -0.0641    0.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -0.0745    0.9442 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6185   -1.4693    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -2.4185    0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -1.7741    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722   -1.3774    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3494   -1.3500    1.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993   -2.5042   -0.0490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4586    1.6427    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8659    1.6634   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -1.5310    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    0.0848    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294   -0.4360   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    1.1519   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    0.2645   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -1.6814   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -1.7930   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1993    1.5630    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3745    1.7288   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0860   -0.1703    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2699   -2.9746   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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  2 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 25 11  1  0  0  0  0
 22 16  1  0  0  0  0
  1 32  1  0  0  0  0
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 31 58  1  0  0  0  0
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M  END

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
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   -6.5124   -0.2625    0.6947 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7226    0.0709   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672   -0.1395   -1.2244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9087   -1.5424   -1.1981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    0.6262   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242105183D          

 59 60  0  0  0  0            999 V2000
   -7.0037    1.0768    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124   -0.2625    0.6947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0985   -0.4606    0.4213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7226    0.0709   -0.9407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2672   -0.1395   -1.2244 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2842   -1.7741    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722   -1.3774    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3494   -1.3500    1.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993   -2.5042   -0.0490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4586    1.6427    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1108    1.0628    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8659    1.6634   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -1.5310    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    0.0848    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294   -0.4360   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    1.1519   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    0.2645   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -1.6814   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -1.7930   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    0.2718    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    1.7093   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993    1.5630    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    0.1168   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.3620    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    2.8159   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    1.7288   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135    2.8078    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038   -0.3847   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -0.7772    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8068   -1.0573    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0860   -0.1703    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0860   -0.6099   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    0.3865    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -2.1613    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5025   -0.5380    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0026   -2.9253   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -2.9746   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 25 11  1  0  0  0  0
 22 16  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  6  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  6  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  6  0  0  0
 14 49  1  0  0  0  0
 15 50  1  6  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 25 55  1  1  0  0  0
 28 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021776

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@]([H])(N2C([H])=C([H])C(=NC2=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])N(C(=N[H])N([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N8O6/c1-24(16(20)21)4-2-8(18)6-12(27)22-9-7-10(26)14(31-13(9)15(28)29)25-5-3-11(19)23-17(25)30/h3,5,8-10,13-14,26H,2,4,6-7,18H2,1H3,(H3,20,21)(H,22,27)(H,28,29)(H2,19,23,30)/t8-,9-,10+,13-,14-/m0/s1

> <INCHI_KEY>
DBZWUKQWLUXEEQ-XXBVRILMSA-N

> <FORMULA>
C17H28N8O6

> <MOLECULAR_WEIGHT>
440.461

> <EXACT_MASS>
440.213180654

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.512416715480455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5R,6S)-6-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-[(3S)-3-amino-5-(N-methylcarbamimidamido)pentanamido]-5-hydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-3.47

> <JCHEM_LOGP>
-5.797395553147062

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.741280015229766

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2658179537783316

> <JCHEM_PKA_STRONGEST_BASIC>
12.179733227009292

> <JCHEM_POLAR_SURFACE_AREA>
233.67999999999998

> <JCHEM_REFRACTIVITY>
116.93269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,5R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-[(3S)-3-amino-5-(N-methylcarbamimidamido)pentanamido]-5-hydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
   -7.0037    1.0768    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124   -0.2625    0.6947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0985   -0.4606    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226    0.0709   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672   -0.1395   -1.2244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9087   -1.5424   -1.1981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    0.6262   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614    0.3826   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -0.3409   -1.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    0.9654    0.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.7328   -0.1317 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2119    2.0329   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    1.7120   -0.8868 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5246    2.6423   -0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.2968   -0.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3858    0.1335   -0.4896 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003   -0.4398    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3682   -0.5945    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1211   -0.1649   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5325   -0.3272   -0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4575    0.3964   -1.5123 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158    0.5528   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    1.0906   -2.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -0.0641    0.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -0.0745    0.9442 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6185   -1.4693    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -2.4185    0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -1.7741    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722   -1.3774    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3494   -1.3500    1.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993   -2.5042   -0.0490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4586    1.6427    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1108    1.0628    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8659    1.6634   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -1.5310    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    0.0848    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294   -0.4360   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    1.1519   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    0.2645   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -1.6814   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -1.7930   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    0.2718    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    1.7093   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993    1.5630    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    0.1168   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.3620    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    2.8159   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    1.7288   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135    2.8078    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038   -0.3847   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -0.7772    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8068   -1.0573    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0860   -0.1703    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0860   -0.6099   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    0.3865    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -2.1613    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5025   -0.5380    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0026   -2.9253   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -2.9746   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  2 29  1  0
 29 30  2  0
 29 31  1  0
 25 11  1  0
 22 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  6
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  6
 12 46  1  0
 12 47  1  0
 13 48  1  6
 14 49  1  0
 15 50  1  6
 17 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 25 55  1  1
 28 56  1  0
 30 57  1  0
 31 58  1  0
 31 59  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      -7.004   1.077   0.876  0.00  0.00           C+0
HETATM    2  N   UNK     0      -6.512  -0.263   0.695  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.098  -0.461   0.421  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.723   0.071  -0.941  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.267  -0.140  -1.224  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.909  -1.542  -1.198  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.384   0.626  -0.264  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.961   0.383  -0.598  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.671  -0.341  -1.576  0.00  0.00           O+0
HETATM   10  N   UNK     0       0.051   0.965   0.187  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.433   0.733  -0.132  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.212   2.033  -0.254  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.556   1.712  -0.887  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.525   2.642  -0.595  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.933   0.297  -0.507  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.386   0.134  -0.490  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.000  -0.440   0.572  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.368  -0.595   0.585  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.121  -0.165  -0.487  0.00  0.00           C+0
HETATM   20  N   UNK     0       9.533  -0.327  -0.475  0.00  0.00           N+0
HETATM   21  N   UNK     0       7.457   0.396  -1.512  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.116   0.553  -1.535  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.534   1.091  -2.530  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.472  -0.064   0.730  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.133  -0.075   0.944  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.619  -1.469   0.990  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.423  -2.418   0.834  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.284  -1.774   1.199  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.372  -1.377   0.777  0.00  0.00           C+0
HETATM   30  N   UNK     0      -8.349  -1.350   1.648  0.00  0.00           N+0
HETATM   31  N   UNK     0      -7.199  -2.504  -0.049  0.00  0.00           N+0
HETATM   32  H   UNK     0      -6.459   1.643   1.665  0.00  0.00           H+0
HETATM   33  H   UNK     0      -8.111   1.063   1.052  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.866   1.663  -0.070  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.894  -1.531   0.430  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.476   0.085   1.176  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.329  -0.436  -1.737  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.961   1.152  -0.954  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.042   0.265  -2.238  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.215  -1.681  -0.437  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.465  -1.793  -2.087  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.516   0.272   0.775  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.624   1.709  -0.377  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.199   1.563   0.995  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.546   0.117  -1.065  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.422   2.362   0.786  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.658   2.816  -0.771  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.374   1.729  -1.980  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.614   2.808   0.392  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.504  -0.385  -1.259  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.386  -0.777   1.418  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.807  -1.057   1.455  0.00  0.00           H+0
HETATM   53  H   UNK     0      10.086  -0.170   0.397  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.086  -0.610  -1.329  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.819   0.387   1.907  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.074  -2.161   2.082  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.502  -0.538   2.268  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.003  -2.925  -0.568  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.270  -2.975  -0.187  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   29                                                  
CONECT    3    2    4   35   36                                             
CONECT    4    3    5   37   38                                             
CONECT    5    4    6    7   39                                             
CONECT    6    5   40   41                                                  
CONECT    7    5    8   42   43                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   44                                                  
CONECT   11   10   12   25   45                                             
CONECT   12   11   13   46   47                                             
CONECT   13   12   14   15   48                                             
CONECT   14   13   49                                                       
CONECT   15   13   16   24   50                                             
CONECT   16   15   17   22                                                  
CONECT   17   16   18   51                                                  
CONECT   18   17   19   52                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   53   54                                                  
CONECT   21   19   22                                                       
CONECT   22   21   23   16                                                  
CONECT   23   22                                                            
CONECT   24   15   25                                                       
CONECT   25   24   26   11   55                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   56                                                       
CONECT   29    2   30   31                                                  
CONECT   30   29   57                                                       
CONECT   31   29   58   59                                                  
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   25                                                            
CONECT   56   28                                                            
CONECT   57   30                                                            
CONECT   58   31                                                            
CONECT   59   31                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

RDKit          3D

59 60  0  0  0  0  0  0  0  0999 V2000
   -7.0037    1.0768    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124   -0.2625    0.6947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0985   -0.4606    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226    0.0709   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672   -0.1395   -1.2244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9087   -1.5424   -1.1981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    0.6262   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614    0.3826   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -0.3409   -1.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    0.9654    0.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.7328   -0.1317 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2119    2.0329   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    1.7120   -0.8868 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5246    2.6423   -0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.2968   -0.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3858    0.1335   -0.4896 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003   -0.4398    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3682   -0.5945    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1211   -0.1649   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5325   -0.3272   -0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4575    0.3964   -1.5123 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158    0.5528   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    1.0906   -2.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -0.0641    0.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -0.0745    0.9442 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6185   -1.4693    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -2.4185    0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -1.7741    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722   -1.3774    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3494   -1.3500    1.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993   -2.5042   -0.0490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4586    1.6427    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1108    1.0628    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8659    1.6634   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -1.5310    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    0.0848    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294   -0.4360   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    1.1519   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    0.2645   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -1.6814   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -1.7930   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    0.2718    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    1.7093   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993    1.5630    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    0.1168   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.3620    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    2.8159   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    1.7288   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135    2.8078    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038   -0.3847   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -0.7772    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8068   -1.0573    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0860   -0.1703    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0860   -0.6099   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    0.3865    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -2.1613    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5025   -0.5380    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0026   -2.9253   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -2.9746   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  2 29  1  0
 29 30  2  0
 29 31  1  0
 25 11  1  0
 22 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  6
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  6
 12 46  1  0
 12 47  1  0
 13 48  1  6
 14 49  1  0
 15 50  1  6
 17 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 25 55  1  1
 28 56  1  0
 30 57  1  0
 31 58  1  0
 31 59  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S,5R,6S)-3-{[(3S)-3-amino-1-hydroxy-5-(N-methylcarbamimidamido)pentylidene]amino}-5-hydroxy-6-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxane-2-carboxylate	Generator

Chemical Formula

C₁₇H₂₈N₈O₆

Average Mass

440.4610 Da

Monoisotopic Mass

440.21318 Da

IUPAC Name

(2S,3S,5R,6S)-6-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-[(3S)-3-amino-5-(N-methylcarbamimidamido)pentanamido]-5-hydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,5R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-[(3S)-3-amino-5-(N-methylcarbamimidamido)pentanamido]-5-hydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H28N8O6/c1-24(16(20)21)4-2-8(18)6-12(27)22-9-7-10(26)14(31-13(9)15(28)29)25-5-3-11(19)23-17(25)30/h3,5,8-10,13-14,26H,2,4,6-7,18H2,1H3,(H3,20,21)(H,22,27)(H,28,29)(H2,19,23,30)/t8-,9-,10+,13-,14-/m0/s1

InChI Key

DBZWUKQWLUXEEQ-XXBVRILMSA-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 griseochromogenes	NPAtlas	591456

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	-3.5	ALOGPS
logP	-5.8	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	12.18	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	233.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.93 m³·mol⁻¹	ChemAxon
Polarizability	44.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA021111

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443135

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589145

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Seto H, Yonehara H: Studies on the biosynthesis of blasticidin S. VI. The isolation and structure of blasticidin H. J Antibiot (Tokyo). 1977 Nov;30(11):1019-21. doi: 10.7164/antibiotics.30.1019. [PubMed:591456 ]

Showing NP-Card for Blasticidin H (NP0021776)

MOL for NP0021776 (Blasticidin H)

3D MOL for NP0021776 (Blasticidin H)

3D SDF for NP0021776 (Blasticidin H)

3D-SDF for NP0021776 (Blasticidin H)

PDB for NP0021776 (Blasticidin H)

3D PDB for NP0021776 (Blasticidin H)

SMILES for NP0021776 (Blasticidin H)

INCHI for NP0021776 (Blasticidin H)

Structure for NP0021776 (Blasticidin H)

3D Structure for NP0021776 (Blasticidin H)