NP-MRD: Showing NP-Card for Bleomycin A5 (NP0069632)

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Record Information

Version

2.0

Created at

2022-04-28 15:00:33 UTC

Updated at

2022-04-28 15:00:33 UTC

NP-MRD ID

NP0069632

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bleomycin A5

Description

2-[2-(2-{[(2R,3S)-2-{[(2S,3S,4R)-4-{[(2R,3S)-2-[({2-[(1S)-1-{[(2R)-2-amino-2-(C-hydroxycarbonimidoyl)ethyl]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-6-imino-5-methyl-1,6-dihydropyrimidin-4-yl}(hydroxy)methylidene)amino]-3-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1,3-dihydroxy-2-methylpentylidene]amino}-1,3-dihydroxybutylidene]amino}ethyl)-1,3-thiazol-4-yl]-N-{3-[(4-aminobutyl)amino]propyl}-1,3-thiazole-4-carboximidic acid belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Bleomycin A5 is found in Streptomyces verticillus. Based on a literature review very few articles have been published on 2-[2-(2-{[(2R,3S)-2-{[(2S,3S,4R)-4-{[(2R,3S)-2-[({2-[(1S)-1-{[(2R)-2-amino-2-(C-hydroxycarbonimidoyl)ethyl]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-6-imino-5-methyl-1,6-dihydropyrimidin-4-yl}(hydroxy)methylidene)amino]-3-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1,3-dihydroxy-2-methylpentylidene]amino}-1,3-dihydroxybutylidene]amino}ethyl)-1,3-thiazol-4-yl]-N-{3-[(4-aminobutyl)amino]propyl}-1,3-thiazole-4-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217002D          

 99104  0  0  1  0            999 V2000
   17.6849   -5.6517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.7582   -7.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0261   -6.9197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9895   -6.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3307   -7.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5619   -6.1590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8298   -5.7787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.7304  -10.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.2370  -10.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0355  -10.2808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6142  -10.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5958  -11.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4023   -5.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3657   -5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7932   -4.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7948   -8.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8812   -6.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 13  1  0  0  0  0
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M  END

     RDKit          3D

188193  0  0  0  0  0  0  0  0999 V2000
   -6.2838   -4.5612    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0855   -0.7373    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282217002D          

 99104  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0069632

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)[C@@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@H](NC(=O)C1=NC(=NC(N)=C1C)[C@H](CC(N)=O)NC[C@@H](N)C(N)=O)[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@H]1O)C1=CN=CN1)C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCCNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C57H89N19O21S2/c1-22-35(73-48(76-46(22)61)27(14-33(60)80)68-15-26(59)47(62)86)52(90)75-37(43(28-16-65-21-69-28)95-56-45(41(84)39(82)31(17-77)94-56)96-55-42(85)44(97-57(63)92)40(83)32(18-78)93-55)53(91)70-24(3)38(81)23(2)49(87)74-36(25(4)79)51(89)67-13-8-34-71-30(20-98-34)54-72-29(19-99-54)50(88)66-12-7-11-64-10-6-5-9-58/h16,19-21,23-27,31-32,36-45,55-56,64,68,77-79,81-85H,5-15,17-18,58-59H2,1-4H3,(H2,60,80)(H2,62,86)(H2,63,92)(H,65,69)(H,66,88)(H,67,89)(H,70,91)(H,74,87)(H,75,90)(H2,61,73,76)/t23-,24+,25-,26+,27-,31+,32+,36+,37+,38-,39-,40+,41-,42+,43+,44-,45+,55-,56+/m0/s1

> <INCHI_KEY>
QYOAUOAXCQAEMW-JKDVTPBCSA-N

> <FORMULA>
C57H89N19O21S2

> <MOLECULAR_WEIGHT>
1440.57

> <EXACT_MASS>
1439.59218331

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
188

> <JCHEM_AVERAGE_POLARIZABILITY>
143.35675398265806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-[(1S,2R)-2-({6-amino-2-[(1S)-1-{[(2R)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S,4S)-4-{[(1R,2S)-1-[(2-{4-[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}ethyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-3-hydroxy-4-methylbutan-2-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-10.322214904829043

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.062632563176805

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.425763510905279

> <JCHEM_PKA_STRONGEST_BASIC>
10.60476072095783

> <JCHEM_POLAR_SURFACE_AREA>
665.1199999999999

> <JCHEM_REFRACTIVITY>
353.8603

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-[(1S,2R)-2-({6-amino-2-[(1S)-1-{[(2R)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S,4S)-4-{[(1R,2S)-1-[(2-{4-[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}ethyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-3-hydroxy-4-methylbutan-2-yl]carbamoyl}-1-(3H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      33.012 -10.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.378 -11.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.447 -12.798   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.149 -13.627   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.782 -12.917   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      31.714 -11.378   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      30.484 -13.745   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      29.117 -13.035   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.049 -11.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.682 -10.787   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.384 -11.615   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      26.453 -13.154   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      27.819 -13.864   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      27.888 -15.402   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      26.589 -16.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.658 -17.769   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.360 -18.598   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      25.428 -20.136   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      23.993 -17.888   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      22.695 -18.716   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.763 -20.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.328 -18.006   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.260 -16.468   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.030 -18.835   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.099 -20.373   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.664 -18.125   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.595 -16.586   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      17.365 -18.953   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      15.999 -18.243   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.701 -19.072   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.769 -20.610   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      13.334 -18.362   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      12.036 -19.190   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.371 -19.308   0.000  0.00  0.00           C+0
HETATM   36  S   UNK     0       9.278 -20.846   0.000  0.00  0.00           S+0
HETATM   37  C   UNK     0       7.788 -21.232   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.959 -19.934   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       7.938 -18.745   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       5.422 -19.841   0.000  0.00  0.00           C+0
HETATM   41  S   UNK     0       4.594 -18.543   0.000  0.00  0.00           S+0
HETATM   42  C   UNK     0       3.103 -18.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.010 -20.467   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       4.444 -21.031   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       1.712 -21.296   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.780 -22.834   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0       0.346 -20.586   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -0.953 -21.414   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.319 -20.704   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.617 -21.533   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      -4.984 -20.823   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      -6.282 -21.651   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.649 -20.941   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.947 -21.770   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.313 -21.060   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0     -11.612 -21.888   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      15.930 -16.705   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.564 -15.995   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      17.229 -15.876   0.000  0.00  0.00           O+0
HETATM   60  N   UNK     0      27.738 -18.867   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      29.229 -18.480   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      29.639 -16.996   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      30.309 -19.578   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      31.800 -19.191   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      32.880 -20.288   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0      32.470 -21.773   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      30.979 -22.159   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      29.899 -21.062   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      28.408 -21.449   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0      30.569 -23.644   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0      34.371 -19.902   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      35.451 -20.999   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      36.941 -20.612   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      37.352 -19.128   0.000  0.00  0.00           O+0
HETATM   75  N   UNK     0      38.022 -21.710   0.000  0.00  0.00           N+0
HETATM   76  N   UNK     0      34.781 -18.417   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      36.272 -18.030   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      36.682 -16.546   0.000  0.00  0.00           C+0
HETATM   79  N   UNK     0      36.453 -15.023   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0      38.173 -16.159   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      38.583 -14.675   0.000  0.00  0.00           O+0
HETATM   82  N   UNK     0      39.253 -17.257   0.000  0.00  0.00           N+0
HETATM   83  C   UNK     0      25.223 -15.521   0.000  0.00  0.00           C+0
HETATM   84  N   UNK     0      23.845 -16.209   0.000  0.00  0.00           N+0
HETATM   85  C   UNK     0      22.765 -15.111   0.000  0.00  0.00           C+0
HETATM   86  N   UNK     0      23.475 -13.745   0.000  0.00  0.00           N+0
HETATM   87  C   UNK     0      24.994 -13.998   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      25.018 -10.905   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      24.949  -9.367   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      27.614  -9.248   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      30.347 -10.668   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      33.217 -15.165   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      35.813 -13.508   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      37.112 -12.680   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      37.043 -11.141   0.000  0.00  0.00           O+0
HETATM   96  N   UNK     0      38.478 -13.390   0.000  0.00  0.00           N+0
HETATM   97  O   UNK     0      35.677 -10.431   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0      32.943  -9.011   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      34.242  -8.183   0.000  0.00  0.00           O+0
CONECT    1    2    6   98                                                  
CONECT    2    1    3   97                                                  
CONECT    3    2    4   93                                                  
CONECT    4    3    5   92                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   91                                                  
CONECT   10    9   11   90                                                  
CONECT   11   10   12   88                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   83                                                  
CONECT   16   15   17   60                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   57                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   35                                                       
CONECT   40   38   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   40                                                       
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   29   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   16   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   71                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   70                                                  
CONECT   68   67   63   69                                                  
CONECT   69   68                                                            
CONECT   70   67                                                            
CONECT   71   65   72   76                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   71   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   15   84   87                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   83                                                       
CONECT   88   11   89                                                       
CONECT   89   88                                                            
CONECT   90   10                                                            
CONECT   91    9                                                            
CONECT   92    4                                                            
CONECT   93    3   94                                                       
CONECT   94   93   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94                                                            
CONECT   97    2                                                            
CONECT   98    1   99                                                       
CONECT   99   98                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  208    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₅₇H₈₉N₁₉O₂₁S₂

Average Mass

1440.5700 Da

Monoisotopic Mass

1439.59218 Da

IUPAC Name

(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-[(1S,2R)-2-({6-amino-2-[(1S)-1-{[(2R)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S,4S)-4-{[(1R,2S)-1-[(2-{4-[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}ethyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-3-hydroxy-4-methylbutan-2-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate

Traditional Name

(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-[(1S,2R)-2-({6-amino-2-[(1S)-1-{[(2R)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S,4S)-4-{[(1R,2S)-1-[(2-{4-[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}ethyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-3-hydroxy-4-methylbutan-2-yl]carbamoyl}-1-(3H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate

CAS Registry Number

Not Available

SMILES

C[C@H](O)[C@@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@H](NC(=O)C1=NC(=NC(N)=C1C)[C@H](CC(N)=O)NC[C@@H](N)C(N)=O)[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@H]1O)C1=CN=CN1)C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCCNCCCCN

InChI Identifier

InChI=1S/C57H89N19O21S2/c1-22-35(73-48(76-46(22)61)27(14-33(60)80)68-15-26(59)47(62)86)52(90)75-37(43(28-16-65-21-69-28)95-56-45(41(84)39(82)31(17-77)94-56)96-55-42(85)44(97-57(63)92)40(83)32(18-78)93-55)53(91)70-24(3)38(81)23(2)49(87)74-36(25(4)79)51(89)67-13-8-34-71-30(20-98-34)54-72-29(19-99-54)50(88)66-12-7-11-64-10-6-5-9-58/h16,19-21,23-27,31-32,36-45,55-56,64,68,77-79,81-85H,5-15,17-18,58-59H2,1-4H3,(H2,60,80)(H2,62,86)(H2,63,92)(H,65,69)(H,66,88)(H,67,89)(H,70,91)(H,74,87)(H,75,90)(H2,61,73,76)/t23-,24+,25-,26+,27-,31+,32+,36+,37+,38-,39-,40+,41-,42+,43+,44-,45+,55-,56+/m0/s1

InChI Key

QYOAUOAXCQAEMW-JKDVTPBCSA-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 verticillus	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Aralkylamine
2,4-disubstituted 1,3-thiazole
Imidolactam
Pyrimidine
Oxane
Hydropyrimidine
Heteroaromatic compound
Thiazole
Imidazole
Azole
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Secondary aliphatic amine
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary alcohol
Organonitrogen compound
Primary aliphatic amine
Imine
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.2	ALOGPS
logP	-10	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.43	ChemAxon
pKa (Strongest Basic)	10.6	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	665.12 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	353.86 m³·mol⁻¹	ChemAxon
Polarizability	143.36 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163075840

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bleomycin A5 (NP0069632)

MOL for NP0069632 (Bleomycin A5)

3D MOL for NP0069632 (Bleomycin A5)

3D SDF for NP0069632 (Bleomycin A5)

3D-SDF for NP0069632 (Bleomycin A5)

PDB for NP0069632 (Bleomycin A5)

3D PDB for NP0069632 (Bleomycin A5)

SMILES for NP0069632 (Bleomycin A5)

INCHI for NP0069632 (Bleomycin A5)

Structure for NP0069632 (Bleomycin A5)

3D Structure for NP0069632 (Bleomycin A5)