NP-MRD: Showing NP-Card for Bleomycin B6 (NP0062004)

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Record Information

Version

2.0

Created at

2022-04-28 06:41:34 UTC

Updated at

2022-04-28 06:41:34 UTC

NP-MRD ID

NP0062004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bleomycin B6

Description

2-[2-(2-{[(2S,3R)-2-{[(2S,3S,4R)-4-{[(2S,3R)-2-[({2-[(1S)-1-{[(2S)-2-amino-2-(C-hydroxycarbonimidoyl)ethyl]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-6-imino-5-methyl-1,6-dihydropyrimidin-4-yl}(hydroxy)methylidene)amino]-3-{[(2R,3R,4R,5S,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-[4-(N'-{4-[N'-(4-carbamimidamidobutyl)carbamimidamido]butyl}carbamimidamido)butyl]-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 B6 is found in Streptomyces verticillus NIHJ 424 (FERM-P 2453 ATCC 15003). Based on a literature review very few articles have been published on 2-[2-(2-{[(2S,3R)-2-{[(2S,3S,4R)-4-{[(2S,3R)-2-[({2-[(1S)-1-{[(2S)-2-amino-2-(C-hydroxycarbonimidoyl)ethyl]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-6-imino-5-methyl-1,6-dihydropyrimidin-4-yl}(hydroxy)methylidene)amino]-3-{[(2R,3R,4R,5S,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-[4-(N'-{4-[N'-(4-carbamimidamidobutyl)carbamimidamido]butyl}carbamimidamido)butyl]-1,3-thiazole-4-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208412D          

114119  0  0  1  0            999 V2000
  -13.3145   -6.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5609   -6.5492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -11.6047   -5.4873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7762   -4.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5609   -4.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1631   -4.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3347   -3.3213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7216   -2.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9370   -3.0242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7654   -3.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3785   -4.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2070   -5.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9808   -4.0861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8931   -1.9623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -12.1193   -3.0664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0754   -2.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8384   -0.0513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -10.0100    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2943  -15.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4738  -15.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218  -15.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0613  -16.3440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2622  -14.9395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766  -15.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911  -14.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056  -15.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200  -14.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5490  -14.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490  -14.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635  -15.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6924  -15.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5503  -15.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9317   -8.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0877   -7.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1544   -5.0576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -17.8366   -4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1521   -3.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6001   -2.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  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  2  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
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  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  3 27  1  0  0  0  0
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 27 29  1  0  0  0  0
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 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
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113114  1  0  0  0  0
M  END

     RDKit          3D

220225  0  0  0  0  0  0  0  0999 V2000
    0.1111   -6.2200    6.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -6.9372    5.4030 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -7.5421    5.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907   -8.4918    4.3128 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -7.2279    6.2993 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029   -6.5781    5.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -5.1329    5.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594   -4.4685    5.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224   -3.0453    4.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -2.2404    5.7070 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -0.8803    5.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247   -0.3038    4.4222 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914   -0.8496    3.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208412D          

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 46 50  1  0  0  0  0
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  2 85  1  0  0  0  0
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100101  1  0  0  0  0
101102  1  0  0  0  0
 97102  1  0  0  0  0
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103104  1  0  0  0  0
100105  1  6  0  0  0
 99106  1  1  0  0  0
106107  1  0  0  0  0
107108  2  0  0  0  0
107109  1  0  0  0  0
 98110  1  6  0  0  0
 94111  1  6  0  0  0
 93112  1  6  0  0  0
 92113  1  1  0  0  0
113114  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062004

> <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)NCCCCNC(=N)NCCCCNC(=N)NCCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C65H106N26O21S2/c1-27-40(88-53(91-51(27)68)32(19-38(67)95)83-20-31(66)52(69)101)57(105)90-42(48(33-21-75-26-84-33)110-61-50(46(99)44(97)36(22-92)109-61)111-60-47(100)49(112-65(74)107)45(98)37(23-93)108-60)58(106)85-29(3)43(96)28(2)54(102)89-41(30(4)94)56(104)77-18-11-39-86-35(25-113-39)59-87-34(24-114-59)55(103)76-12-5-7-14-79-63(72)81-16-9-10-17-82-64(73)80-15-8-6-13-78-62(70)71/h21,24-26,28-32,36-37,41-50,60-61,83,92-94,96-100H,5-20,22-23,66H2,1-4H3,(H2,67,95)(H2,69,101)(H2,74,107)(H,75,84)(H,76,103)(H,77,104)(H,85,106)(H,89,102)(H,90,105)(H2,68,88,91)(H4,70,71,78)(H3,72,79,81)(H3,73,80,82)/t28-,29+,30+,31-,32-,36+,37+,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,60-,61-/m0/s1

> <INCHI_KEY>
FQIIXMIZZHEDLO-UNRMYFIFSA-N

> <FORMULA>
C65H106N26O21S2

> <MOLECULAR_WEIGHT>
1651.84

> <EXACT_MASS>
1650.746726885

> <JCHEM_ACCEPTOR_COUNT>
37

> <JCHEM_ATOM_COUNT>
220

> <JCHEM_AVERAGE_POLARIZABILITY>
169.6061100177991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5S,6R)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S,4S)-4-{[(1S,2R)-1-({2-[4-(4-{[4-(N'-{4-[N'-(4-carbamimidamidobutyl)carbamimidamido]butyl}carbamimidamido)butyl]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>
-1.04

> <JCHEM_LOGP>
-9.292378520999995

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
12.761523484425618

> <JCHEM_POLAR_SURFACE_AREA>
784.7900000000001

> <JCHEM_REFRACTIVITY>
442.8830999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5S,6R)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S,4S)-4-{[(1S,2R)-1-({2-[4-(4-{[4-(N'-{4-[N'-(4-carbamimidamidobutyl)carbamimidamido]butyl}carbamimidamido)butyl]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  O   UNK     0     -24.854 -11.599   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -23.447 -12.225   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.982 -11.749   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -21.662 -10.243   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -21.982  -8.737   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -23.447  -8.261   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -20.838  -7.706   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0     -21.158  -6.200   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0     -20.014  -5.169   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0     -18.549  -5.645   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0     -18.229  -7.152   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -19.373  -8.182   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -19.053  -9.688   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0     -16.764  -7.627   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0     -20.334  -3.663   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -21.798  -3.187   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -22.943  -4.218   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -22.623  -5.724   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0     -24.407  -3.742   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0     -19.189  -2.632   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0     -19.510  -1.126   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -18.365  -0.096   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0     -16.900  -0.572   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0     -18.685   1.411   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -17.541   2.441   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0     -20.150   1.887   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0     -20.838 -12.780   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -19.373 -12.304   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0     -21.158 -14.286   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0     -20.014 -15.317   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -18.549 -14.841   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -20.334 -16.823   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -19.189 -17.853   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -19.510 -19.360   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -20.974 -19.836   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0     -18.365 -20.390   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0     -18.685 -21.896   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -17.541 -22.927   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -16.076 -22.451   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0     -17.861 -24.433   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0     -16.717 -25.464   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -17.037 -26.970   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -15.892 -28.001   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0     -14.386 -27.680   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0     -13.616 -29.014   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.084 -29.175   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0     -11.054 -28.031   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -9.647 -28.657   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.808 -30.189   0.000  0.00  0.00           C+0
HETATM   50  S   UNK     0     -11.314 -30.509   0.000  0.00  0.00           S+0
HETATM   51  C   UNK     0      -8.313 -27.887   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -8.313 -26.347   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0      -6.980 -28.657   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      -5.646 -27.887   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.312 -28.657   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.979 -27.887   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.645 -28.657   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      -0.311 -27.887   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       1.022 -28.657   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       1.022 -30.197   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       2.356 -27.887   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0       3.690 -28.657   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.023 -27.887   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.357 -28.657   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.691 -27.887   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0       9.024 -28.657   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      10.358 -27.887   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0      10.358 -26.347   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0      11.692 -28.657   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0      13.025 -27.887   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      14.359 -28.657   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      15.693 -27.887   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      17.027 -28.657   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0      18.360 -27.887   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0      19.694 -28.657   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0      21.028 -27.887   0.000  0.00  0.00           N+0
HETATM   77  N   UNK     0      19.694 -30.197   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0     -14.646 -30.159   0.000  0.00  0.00           C+0
HETATM   79  S   UNK     0     -16.053 -29.532   0.000  0.00  0.00           S+0
HETATM   80  C   UNK     0     -20.150 -22.372   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0     -20.470 -23.879   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0     -21.294 -21.342   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -17.725 -17.377   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0     -21.798 -17.299   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0     -23.286 -13.757   0.000  0.00  0.00           C+0
HETATM   86  N   UNK     0     -21.952 -14.527   0.000  0.00  0.00           N+0
HETATM   87  C   UNK     0     -22.272 -16.033   0.000  0.00  0.00           C+0
HETATM   88  N   UNK     0     -23.804 -16.194   0.000  0.00  0.00           N+0
HETATM   89  C   UNK     0     -24.430 -14.787   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -25.015 -10.067   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0     -23.769  -9.162   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0     -23.930  -7.630   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0     -25.337  -7.004   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0     -26.583  -7.909   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0     -26.422  -9.441   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0     -27.668 -10.346   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0     -29.074  -9.720   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -30.320 -10.625   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0     -31.727  -9.998   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0     -31.888  -8.467   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0     -30.642  -7.562   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0     -29.235  -8.188   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0     -30.803  -6.030   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0     -32.210  -5.404   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0     -33.295  -7.841   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0     -32.973 -10.904   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0     -34.380 -10.277   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0     -35.626 -11.182   0.000  0.00  0.00           O+0
HETATM  109  N   UNK     0     -34.541  -8.746   0.000  0.00  0.00           N+0
HETATM  110  O   UNK     0     -30.159 -12.156   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0     -27.989  -7.283   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0     -25.498  -5.473   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0     -22.684  -6.725   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0     -21.654  -5.581   0.000  0.00  0.00           O+0
CONECT    1    2   90                                                       
CONECT    2    1    3   85                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15    9   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    3   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   84                                                  
CONECT   33   32   34   83                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   80                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   79                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   78                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49   46                                                       
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   45   79                                                       
CONECT   79   78   43                                                       
CONECT   80   37   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   33                                                            
CONECT   84   32                                                            
CONECT   85    2   86   89                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   85                                                       
CONECT   90    1   91   95                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93  113                                                  
CONECT   93   92   94  112                                                  
CONECT   94   93   95  111                                                  
CONECT   95   94   90   96                                                  
CONECT   96   95   97                                                       
CONECT   97   96   98  102                                                  
CONECT   98   97   99  110                                                  
CONECT   99   98  100  106                                                  
CONECT  100   99  101  105                                                  
CONECT  101  100  102  103                                                  
CONECT  102  101   97                                                       
CONECT  103  101  104                                                       
CONECT  104  103                                                            
CONECT  105  100                                                            
CONECT  106   99  107                                                       
CONECT  107  106  108  109                                                  
CONECT  108  107                                                            
CONECT  109  107                                                            
CONECT  110   98                                                            
CONECT  111   94                                                            
CONECT  112   93                                                            
CONECT  113   92  114                                                       
CONECT  114  113                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  238    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₆₅H₁₀₆N₂₆O₂₁S₂

Average Mass

1651.8400 Da

Monoisotopic Mass

1650.74673 Da

IUPAC Name

(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5S,6R)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S,4S)-4-{[(1S,2R)-1-({2-[4-(4-{[4-(N'-{4-[N'-(4-carbamimidamidobutyl)carbamimidamido]butyl}carbamimidamido)butyl]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-{[(2R,3R,4R,5S,6R)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S,4S)-4-{[(1S,2R)-1-({2-[4-(4-{[4-(N'-{4-[N'-(4-carbamimidamidobutyl)carbamimidamido]butyl}carbamimidamido)butyl]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)NCCCCNC(=N)NCCCCNC(=N)NCCCCNC(N)=N

InChI Identifier

InChI=1S/C65H106N26O21S2/c1-27-40(88-53(91-51(27)68)32(19-38(67)95)83-20-31(66)52(69)101)57(105)90-42(48(33-21-75-26-84-33)110-61-50(46(99)44(97)36(22-92)109-61)111-60-47(100)49(112-65(74)107)45(98)37(23-93)108-60)58(106)85-29(3)43(96)28(2)54(102)89-41(30(4)94)56(104)77-18-11-39-86-35(25-113-39)59-87-34(24-114-59)55(103)76-12-5-7-14-79-63(72)81-16-9-10-17-82-64(73)80-15-8-6-13-78-62(70)71/h21,24-26,28-32,36-37,41-50,60-61,83,92-94,96-100H,5-20,22-23,66H2,1-4H3,(H2,67,95)(H2,69,101)(H2,74,107)(H,75,84)(H,76,103)(H,77,104)(H,85,106)(H,89,102)(H,90,105)(H2,68,88,91)(H4,70,71,78)(H3,72,79,81)(H3,73,80,82)/t28-,29+,30+,31-,32-,36+,37+,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,60-,61-/m0/s1

InChI Key

FQIIXMIZZHEDLO-UNRMYFIFSA-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 NIHJ 424 (FERM-P 2453 ATCC 15003)	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
Guanidine
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
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	ALOGPS
logP	-9.3	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	12.76	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	37	ChemAxon
Hydrogen Donor Count	29	ChemAxon
Polar Surface Area	784.79 Å²	ChemAxon
Rotatable Bond Count	47	ChemAxon
Refractivity	442.88 m³·mol⁻¹	ChemAxon
Polarizability	169.61 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

163055195

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Bleomycin B6 (NP0062004)

MOL for NP0062004 (Bleomycin B6)

3D MOL for NP0062004 (Bleomycin B6)

3D SDF for NP0062004 (Bleomycin B6)

3D-SDF for NP0062004 (Bleomycin B6)

PDB for NP0062004 (Bleomycin B6)

3D PDB for NP0062004 (Bleomycin B6)

SMILES for NP0062004 (Bleomycin B6)

INCHI for NP0062004 (Bleomycin B6)

Structure for NP0062004 (Bleomycin B6)

3D Structure for NP0062004 (Bleomycin B6)