NP-MRD: Showing NP-Card for Tuberactinomycin O (NP0021378)

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Record Information

Version

2.0

Created at

2021-01-06 06:38:07 UTC

Updated at

2021-07-15 17:36:11 UTC

NP-MRD ID

NP0021378

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tuberactinomycin O

Provided By

NPAtlas

Description

Tuberactinomycin O is found in Streptomyces and Streptomyces cinnamoneus. Tuberactinomycin O was first documented in 1972 (PMID: 4340567). Based on a literature review very few articles have been published on Tuberactinomycin O.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107593D          

 90 91  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -1.9857    0.0457   -3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -1.9646   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -1.3868   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -1.2787   -3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -2.5315   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -2.7087    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.9508   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844   -2.2152   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223   -2.4393   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925   -2.7402    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312   -6.7555   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   -6.4578   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -4.2979   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0224   -0.7762    3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -2.0992    3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780   -4.0190    6.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125   -3.9717    4.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948    0.5172    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278    1.6146   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    3.6170   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    2.4707   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462    4.8315   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    3.8316    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    1.9302    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    3.0449   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    4.5285   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    4.5129    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    3.3276   -2.4638 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
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 27 33  1  0
 33 34  1  0
 34 35  2  0
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 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
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 46 47  2  0
 46 11  1  0
 23 17  1  0
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  4 54  1  0
  4 55  1  0
  5 56  1  6
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  7 59  1  0
  7 60  1  0
 10 61  1  0
 11 62  1  6
 12 63  1  0
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 13 65  1  0
 16 66  1  1
 17 67  1  1
 18 68  1  0
 18 69  1  0
 19 70  1  0
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 38 84  1  0
 39 85  1  0
 42 86  1  1
 43 87  1  0
 43 88  1  0
 44 89  1  0
 45 90  1  0
M  END


  Mrv1652307042107593D          

 90 91  0  0  0  0            999 V2000
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   -8.2322    0.6250    2.1025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1646    0.2823    1.0732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3136    1.0984   -0.1697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2588    0.7547   -1.1922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4554   -0.6745   -1.4935 N   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.8254    0.5277   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    0.2792   -2.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4189    0.1695   -2.2586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8049   -1.1827   -2.0066 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9906   -1.7811   -0.7658 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2232   -2.5766   -0.5587 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9993   -0.9201    2.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -1.9006    3.5473 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8415   -3.6200    5.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8521    3.1185    1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9741    3.1919   -1.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6466    4.2569   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7165    4.9487   -0.4052 O   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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 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
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 46 11  1  0  0  0  0
 23 17  1  0  0  0  0
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  2 50  1  0  0  0  0
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  3 52  1  0  0  0  0
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  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  5 56  1  6  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
 10 61  1  0  0  0  0
 11 62  1  6  0  0  0
 12 63  1  0  0  0  0
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 28 76  1  0  0  0  0
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 43 88  1  0  0  0  0
 44 89  1  0  0  0  0
 45 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021378

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H43N13O9/c26-4-1-2-11(27)6-17(41)33-13-7-31-23(46)18(12-3-5-30-24(28)37-12)38-20(43)14(8-32-25(29)47)34-21(44)15(9-39)36-22(45)16(10-40)35-19(13)42/h8,11-13,15-16,18,39-40H,1-7,9-10,26-27H2,(H,31,46)(H,33,41)(H,34,44)(H,35,42)(H,36,45)(H,38,43)(H3,28,30,37)(H3,29,32,47)/b14-8+/t11-,12-,13+,15-,16+,18+/m0/s1

> <INCHI_KEY>
IJLXXTHFOUHWGE-UYVOBHQYSA-N

> <FORMULA>
C25H43N13O9

> <MOLECULAR_WEIGHT>
669.701

> <EXACT_MASS>
669.330670017

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.14723010644855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3,6-diamino-N-[(3R,6E,9S,12R,15R)-3-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]hexanamide

> <ALOGPS_LOGP>
-3.26

> <JCHEM_LOGP>
-11.05716463360492

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
10.950148645944157

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.596443906359813

> <JCHEM_PKA_STRONGEST_BASIC>
10.257618250822278

> <JCHEM_POLAR_SURFACE_AREA>
372.62999999999994

> <JCHEM_REFRACTIVITY>
160.54740000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3,6-diamino-N-[(3R,6E,9S,12R,15R)-3-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 91  0  0  0  0  0  0  0  0999 V2000
   -8.1437    2.0230    2.4723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2322    0.6250    2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1646    0.2823    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3136    1.0984   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588    0.7547   -1.1922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4554   -0.6745   -1.4935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663    0.8493   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    0.5277   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    0.2792   -2.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    0.4777   -1.3071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    0.1695   -2.2586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8049   -1.1827   -2.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -1.2942   -2.7516 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -1.4306   -2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -1.2372   -3.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -1.7811   -0.7658 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2232   -2.5766   -0.5587 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5057   -1.9816   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369   -2.8132   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779   -4.2142   -0.7943 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -4.7146   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -6.0837   -1.4170 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480   -3.9275   -1.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -0.7039    0.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198   -0.4245    1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -0.3689    2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -0.1676    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -0.9201    2.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -1.9006    3.5473 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -2.6601    4.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -3.6200    5.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420   -2.5111    5.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    0.8041    1.2882 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    2.0623    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    3.1185    1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    2.4315   -0.2632 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9741    3.1919   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466    4.2569   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    3.3524    0.3316 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555    3.7123   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165    4.9487   -0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    2.8203   -0.4131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5036    3.5877   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    3.9899    1.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    2.4750   -1.8096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    1.2251   -2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    0.9285   -3.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2913    2.1549    3.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9644    2.1941    3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1143    0.0043    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2137    0.4245    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1995    0.5550    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1368   -0.8007    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2920    0.7905   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3735    2.1770    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019    1.3877   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3147   -0.8173   -2.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8703   -1.2622   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    0.1367    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7089    1.8709   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685    0.6747   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    0.0457   -3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -1.9646   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -1.3868   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -1.2787   -3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -2.5315   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -2.7087    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.9508   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844   -2.2152   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223   -2.4393   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925   -2.7402    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312   -6.7555   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   -6.4578   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -4.2979   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455    0.0275   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224   -0.7762    3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -2.0992    3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780   -4.0190    6.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125   -3.9717    4.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948    0.5172    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278    1.6146   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    3.6170   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    2.4707   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462    4.8315   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    3.8316    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    1.9302    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    3.0449   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    4.5285   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    4.5129    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    3.3276   -2.4638 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
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 27 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  2  0
 46 11  1  0
 23 17  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  6
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
 10 61  1  0
 11 62  1  6
 12 63  1  0
 12 64  1  0
 13 65  1  0
 16 66  1  1
 17 67  1  1
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 24 75  1  0
 28 76  1  0
 29 77  1  0
 31 78  1  0
 31 79  1  0
 33 80  1  0
 36 81  1  6
 37 82  1  0
 37 83  1  0
 38 84  1  0
 39 85  1  0
 42 86  1  1
 43 87  1  0
 43 88  1  0
 44 89  1  0
 45 90  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  N   UNK     0      -8.144   2.023   2.472  0.00  0.00           N+0
HETATM    2  C   UNK     0      -8.232   0.625   2.103  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.165   0.282   1.073  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.314   1.098  -0.170  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.259   0.755  -1.192  0.00  0.00           C+0
HETATM    6  N   UNK     0      -6.455  -0.675  -1.494  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.866   0.849  -0.612  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.825   0.528  -1.599  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.192   0.279  -2.791  0.00  0.00           O+0
HETATM   10  N   UNK     0      -2.450   0.478  -1.307  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.419   0.170  -2.259  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.805  -1.183  -2.007  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.423  -1.294  -2.752  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.723  -1.431  -2.202  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.684  -1.237  -3.004  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.991  -1.781  -0.766  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.223  -2.577  -0.559  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.506  -1.982  -1.066  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.637  -2.813  -0.436  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.478  -4.214  -0.794  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.312  -4.715  -1.080  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.246  -6.084  -1.417  0.00  0.00           N+0
HETATM   23  N   UNK     0       3.148  -3.928  -1.057  0.00  0.00           N+0
HETATM   24  N   UNK     0       1.738  -0.704   0.128  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.220  -0.425   1.408  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.368  -0.369   2.396  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.586  -0.168   1.858  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.999  -0.920   2.900  0.00  0.00           C+0
HETATM   29  N   UNK     0       3.217  -1.901   3.547  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.692  -2.660   4.646  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.841  -3.620   5.233  0.00  0.00           N+0
HETATM   32  O   UNK     0       4.842  -2.511   5.115  0.00  0.00           O+0
HETATM   33  N   UNK     0       4.467   0.804   1.288  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.189   2.062   0.750  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.852   3.119   1.109  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.164   2.432  -0.263  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.974   3.192  -1.357  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.647   4.257  -0.778  0.00  0.00           O+0
HETATM   39  N   UNK     0       2.211   3.352   0.332  0.00  0.00           N+0
HETATM   40  C   UNK     0       0.956   3.712  -0.145  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.717   4.949  -0.405  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.225   2.820  -0.413  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.504   3.588  -0.079  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.567   3.990   1.230  0.00  0.00           O+0
HETATM   45  N   UNK     0      -0.329   2.475  -1.810  0.00  0.00           N+0
HETATM   46  C   UNK     0      -0.403   1.225  -2.418  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.542   0.929  -3.247  0.00  0.00           O+0
HETATM   48  H   UNK     0      -7.291   2.155   3.061  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.964   2.194   3.127  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.114   0.004   3.006  0.00  0.00           H+0
HETATM   51  H   UNK     0      -9.214   0.425   1.629  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.199   0.555   1.565  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.137  -0.801   0.874  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.292   0.791  -0.642  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.373   2.177   0.032  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.402   1.388  -2.069  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.315  -0.817  -2.499  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.870  -1.262  -0.882  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.740   0.137   0.228  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.709   1.871  -0.213  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.168   0.675  -0.331  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.986   0.046  -3.249  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.549  -1.965  -2.354  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.659  -1.387  -0.939  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.297  -1.279  -3.811  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.147  -2.531  -0.544  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.333  -2.709   0.566  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.694  -0.951  -0.809  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.584  -2.215  -2.153  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.622  -2.439  -0.726  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.492  -2.740   0.659  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.031  -6.755  -1.265  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.372  -6.458  -1.843  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.255  -4.298  -1.389  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.046   0.028  -0.253  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.022  -0.776   3.292  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.261  -2.099   3.205  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.978  -4.019   6.204  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.013  -3.972   4.676  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.495   0.517   1.281  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.728   1.615  -0.814  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.271   3.617  -2.103  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.668   2.471  -1.832  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.046   4.832  -0.280  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.503   3.832   1.249  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.249   1.930   0.235  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.419   3.045  -0.335  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.547   4.529  -0.703  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.757   4.513   1.507  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.343   3.328  -2.464  0.00  0.00           H+0
CONECT    1    2   48   49                                                  
CONECT    2    1    3   50   51                                             
CONECT    3    2    4   52   53                                             
CONECT    4    3    5   54   55                                             
CONECT    5    4    6    7   56                                             
CONECT    6    5   57   58                                                  
CONECT    7    5    8   59   60                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   61                                                  
CONECT   11   10   12   46   62                                             
CONECT   12   11   13   63   64                                             
CONECT   13   12   14   65                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24   66                                             
CONECT   17   16   18   23   67                                             
CONECT   18   17   19   68   69                                             
CONECT   19   18   20   70   71                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   72   73                                                  
CONECT   23   21   17   74                                                  
CONECT   24   16   25   75                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29   76                                                  
CONECT   29   28   30   77                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   78   79                                                  
CONECT   32   30                                                            
CONECT   33   27   34   80                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   39   81                                             
CONECT   37   36   38   82   83                                             
CONECT   38   37   84                                                       
CONECT   39   36   40   85                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   45   86                                             
CONECT   43   42   44   87   88                                             
CONECT   44   43   89                                                       
CONECT   45   42   46   90                                                  
CONECT   46   45   47   11                                                  
CONECT   47   46                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
CONECT   89   44                                                            
CONECT   90   45                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  182    0
END

RDKit          3D

90 91  0  0  0  0  0  0  0  0999 V2000
   -8.1437    2.0230    2.4723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2322    0.6250    2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1646    0.2823    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3136    1.0984   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588    0.7547   -1.1922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4554   -0.6745   -1.4935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663    0.8493   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    0.5277   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    0.2792   -2.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    0.4777   -1.3071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    0.1695   -2.2586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8049   -1.1827   -2.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -1.2942   -2.7516 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -1.4306   -2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -1.2372   -3.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -1.7811   -0.7658 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2232   -2.5766   -0.5587 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5057   -1.9816   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369   -2.8132   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779   -4.2142   -0.7943 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -4.7146   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -6.0837   -1.4170 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480   -3.9275   -1.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -0.7039    0.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198   -0.4245    1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -0.3689    2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -0.1676    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -0.9201    2.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -1.9006    3.5473 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -2.6601    4.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -3.6200    5.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420   -2.5111    5.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    0.8041    1.2882 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    2.0623    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    3.1185    1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    2.4315   -0.2632 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9741    3.1919   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466    4.2569   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    3.3524    0.3316 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555    3.7123   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165    4.9487   -0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    2.8203   -0.4131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5036    3.5877   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    3.9899    1.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    2.4750   -1.8096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    1.2251   -2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    0.9285   -3.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2913    2.1549    3.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9644    2.1941    3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1143    0.0043    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2137    0.4245    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1995    0.5550    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1368   -0.8007    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2920    0.7905   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3735    2.1770    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019    1.3877   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3147   -0.8173   -2.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8703   -1.2622   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    0.1367    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7089    1.8709   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685    0.6747   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    0.0457   -3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -1.9646   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -1.3868   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -1.2787   -3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -2.5315   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -2.7087    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.9508   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844   -2.2152   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223   -2.4393   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925   -2.7402    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312   -6.7555   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   -6.4578   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -4.2979   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455    0.0275   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224   -0.7762    3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -2.0992    3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780   -4.0190    6.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125   -3.9717    4.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948    0.5172    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278    1.6146   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    3.6170   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    2.4707   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462    4.8315   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    3.8316    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    1.9302    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    3.0449   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    4.5285   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    4.5129    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    3.3276   -2.4638 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
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 27 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  2  0
 46 11  1  0
 23 17  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  6
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
 10 61  1  0
 11 62  1  6
 12 63  1  0
 12 64  1  0
 13 65  1  0
 16 66  1  1
 17 67  1  1
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 24 75  1  0
 28 76  1  0
 29 77  1  0
 31 78  1  0
 31 79  1  0
 33 80  1  0
 36 81  1  6
 37 82  1  0
 37 83  1  0
 38 84  1  0
 39 85  1  0
 42 86  1  1
 43 87  1  0
 43 88  1  0
 44 89  1  0
 45 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3S)-3,6-Diamino-N-[(3R,6E,9S,12R,15R)-2,5,8,11,14-pentahydroxy-6-{[(C-hydroxycarbonimidoyl)amino]methylidene}-9,12-bis(hydroxymethyl)-3-[(4S)-2-imino-1,3-diazinan-4-yl]-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidate	Generator

Chemical Formula

C₂₅H₄₃N₁₃O₉

Average Mass

669.7010 Da

Monoisotopic Mass

669.33067 Da

IUPAC Name

(3S)-3,6-diamino-N-[(3R,6E,9S,12R,15R)-3-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]hexanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

NCCC[C@H](N)CC(=O)N[C@@H]1CNC(=O)[C@H](NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC1=O)=C/NC(N)=O)[C@@H]1CCN=C(N)N1

InChI Identifier

InChI=1S/C25H43N13O9/c26-4-1-2-11(27)6-17(41)33-13-7-31-23(46)18(12-3-5-30-24(28)37-12)38-20(43)14(8-32-25(29)47)34-21(44)15(9-39)36-22(45)16(10-40)35-19(13)42/h8,11-13,15-16,18,39-40H,1-7,9-10,26-27H2,(H,31,46)(H,33,41)(H,34,44)(H,35,42)(H,36,45)(H,38,43)(H3,28,30,37)(H3,29,32,47)/b14-8+/t11-,12-,13+,15-,16+,18+/m0/s1

InChI Key

IJLXXTHFOUHWGE-UYVOBHQYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	4340567
Streptomyces cinnamoneus	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Streptomyces griseoverticillatus var. tuberacticus	KNApSAcK Database	22123792

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	-3.3	ALOGPS
logP	-11	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	10.6	ChemAxon
pKa (Strongest Basic)	10.26	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	372.63 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	160.55 m³·mol⁻¹	ChemAxon
Polarizability	66.15 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

NPA021188

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018838

Chemspider ID

78443174

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589198

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Izumi R, Noda T, Ando T, Take T, Nagata A: Studies on tuberactinomycin. 3. Isolation and characterization of two minor components, tuberactinomycin B and tuberactinomycin O. J Antibiot (Tokyo). 1972 Apr;25(4):201-7. [PubMed:4340567 ]

Showing NP-Card for Tuberactinomycin O (NP0021378)

MOL for NP0021378 (Tuberactinomycin O)

3D MOL for NP0021378 (Tuberactinomycin O)

3D SDF for NP0021378 (Tuberactinomycin O)

3D-SDF for NP0021378 (Tuberactinomycin O)

PDB for NP0021378 (Tuberactinomycin O)

3D PDB for NP0021378 (Tuberactinomycin O)

SMILES for NP0021378 (Tuberactinomycin O)

INCHI for NP0021378 (Tuberactinomycin O)

Structure for NP0021378 (Tuberactinomycin O)

3D Structure for NP0021378 (Tuberactinomycin O)