NP-MRD: Showing NP-Card for Bottromycin A2 (NP0021805)

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Record Information

Version

1.0

Created at

2021-01-06 07:04:06 UTC

Updated at

2021-07-15 17:37:20 UTC

NP-MRD ID

NP0021805

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bottromycin A2

Provided By

NPAtlas

Description

Bottromycin A2 is found in Streptomyces bottropensis and Streptomyces No. 3668-L 2. It was first documented in 1967 (PMID: 6072278). Based on a literature review a significant number of articles have been published on Bottromycin A2 (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108013D          

120123  0  0  0  0            999 V2000
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M  END

     RDKit          3D

120123  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042108013D          

120123  0  0  0  0            999 V2000
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    0.0838   -3.1118   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386   -1.9819   -2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7383    6.8562    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0021805

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=N/C([H])([H])C(=O)N2C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]\1([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])[C@@]([H])(C1=NC([H])=C([H])S1)C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/t24-,25+,27-,30+,31+,32+,33-,34-/m1/s1

> <INCHI_KEY>
KSIZLOPUXFSFNR-XZNJZDOZSA-N

> <FORMULA>
C42H62N8O7S

> <MOLECULAR_WEIGHT>
823.07

> <EXACT_MASS>
822.446217542

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
88.74440866316255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3R)-3-[(3S)-2-[(2S)-2-{[(3S,6S,14R,14aS)-6-tert-butyl-14-methyl-1,4,10-trioxo-3-(propan-2-yl)-1H,2H,3H,4H,5H,6H,9H,10H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-3,3-dimethylbutanamido]-3-phenylbutanamido]-3-(1,3-thiazol-2-yl)propanoate

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.1662630526666655

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.637248606974365

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.13166145029709

> <JCHEM_PKA_STRONGEST_BASIC>
5.742624794252832

> <JCHEM_POLAR_SURFACE_AREA>
200.29000000000002

> <JCHEM_REFRACTIVITY>
217.72500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R)-3-[(3S)-2-[(2S)-2-{[(3S,6S,14R,14aS)-6-tert-butyl-3-isopropyl-14-methyl-1,4,10-trioxo-2H,3H,5H,6H,9H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-3,3-dimethylbutanamido]-3-phenylbutanamido]-3-(1,3-thiazol-2-yl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

120123  0  0  0  0  0  0  0  0999 V2000
    7.8108    4.1303   -3.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2211    3.2623   -2.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    2.1244   -1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9400    1.8013   -2.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786    1.2666   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758    1.8146   -0.7248 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9934    0.9783    0.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867    0.1027   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    0.0079   -1.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804   -0.7254    0.8261 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3288   -1.6522    0.2986 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -1.2645   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458   -0.0479   -0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -2.2474   -0.7914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1522   -1.6988   -1.1736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -0.7880   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    0.4435   -0.3751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327    1.5626    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    1.6583    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560    1.5443    2.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583    1.8664    2.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721    1.9529    3.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5258    3.0354    3.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729    3.3260    2.0361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9766    4.5119    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2811    2.0327    1.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4489    1.9908   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694    3.1591   -0.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5046    0.9469   -0.9280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3510   -0.2215   -1.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9944   -0.0822   -2.4418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9535   -0.0641   -3.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8729    1.1345   -2.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217   -1.5062   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3819   -2.5423   -0.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   -1.7228   -0.8837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -1.2066    0.1401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1713   -2.2676    1.2348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5851   -3.5484    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -1.6212    2.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999   -2.5597    1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   -2.6845   -2.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9143   -1.4778   -3.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -3.5887   -2.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -3.4596   -1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -1.1240    2.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3039   -2.0067    2.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901   -1.7260    1.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064   -1.3698    2.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7432   -1.9209    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
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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  C   UNK     0       7.811   4.130  -3.401  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.221   3.262  -2.474  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.795   2.124  -1.974  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.940   1.801  -2.356  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.079   1.267  -0.984  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.676   1.815  -0.725  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.993   0.978   0.242  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.987   0.103  -0.182  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.675   0.008  -1.369  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.280  -0.725   0.826  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.329  -1.652   0.299  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.070  -1.264  -0.250  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.746  -0.048  -0.289  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.088  -2.247  -0.791  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.152  -1.699  -1.174  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.035  -0.788  -0.464  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.743   0.444  -0.375  0.00  0.00           N+0
HETATM   18  C   UNK     0      -2.333   1.563   0.200  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.756   1.658   1.588  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.856   1.544   2.469  0.00  0.00           O+0
HETATM   21  N   UNK     0      -4.058   1.866   2.093  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.472   1.953   3.481  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.526   3.035   3.493  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.773   3.326   2.036  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.977   4.512   1.550  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.281   2.033   1.415  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.449   1.991  -0.005  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.569   3.159  -0.510  0.00  0.00           O+0
HETATM   29  N   UNK     0      -5.505   0.947  -0.928  0.00  0.00           N+0
HETATM   30  C   UNK     0      -6.351  -0.222  -1.044  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.994  -0.082  -2.442  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.954  -0.064  -3.530  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.873   1.135  -2.525  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.622  -1.506  -0.954  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.382  -2.542  -0.944  0.00  0.00           O+0
HETATM   36  N   UNK     0      -4.243  -1.723  -0.884  0.00  0.00           N+0
HETATM   37  C   UNK     0      -3.304  -1.207   0.140  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.171  -2.268   1.235  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.585  -3.548   0.824  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.474  -1.621   2.411  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.600  -2.560   1.729  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.740  -2.684  -2.141  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.914  -1.478  -3.022  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.272  -3.589  -2.853  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.988  -3.460  -1.987  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.072  -1.124   2.001  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.304  -2.007   2.974  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.390  -1.726   1.766  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.506  -1.370   2.537  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.743  -1.921   2.317  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.927  -2.850   1.321  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.850  -3.219   0.550  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.614  -2.651   0.789  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.762   3.232  -0.203  0.00  0.00           C+0
HETATM   55  N   UNK     0       6.175   3.596   1.014  0.00  0.00           N+0
HETATM   56  C   UNK     0       6.195   4.841   1.339  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.782   5.757   0.400  0.00  0.00           C+0
HETATM   58  S   UNK     0       5.384   4.731  -0.917  0.00  0.00           S+0
HETATM   59  H   UNK     0       7.016   4.803  -3.835  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.270   3.569  -4.248  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.567   4.781  -2.942  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.638   1.305  -0.031  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.014   0.247  -1.385  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.198   1.863  -1.708  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.264   1.041   1.245  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.558   0.112   1.258  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.530  -2.667   0.343  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.084  -3.112  -0.141  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.539  -1.982  -2.138  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.477   2.354   0.104  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.049   2.108  -0.485  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.918   1.001   3.840  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.682   2.320   4.160  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.246   3.946   4.026  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.502   2.684   3.910  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.842   3.432   1.774  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.607   5.068   0.828  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.705   5.189   2.385  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.087   4.134   1.010  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.979   1.238   1.834  0.00  0.00           H+0
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HETATM   83  H   UNK     0      -7.603  -1.009  -2.575  0.00  0.00           H+0
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HETATM   89  H   UNK     0      -7.216   1.976  -2.885  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.762  -2.310  -1.598  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.822  -0.414   0.635  0.00  0.00           H+0
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HETATM   96  H   UNK     0      -2.204  -2.372   3.191  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.164  -0.874   2.846  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.198  -1.649   1.546  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.580  -2.716   2.832  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.997  -3.469   1.232  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.546  -1.656  -4.038  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.022  -1.321  -3.123  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.520  -0.552  -2.550  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.790  -3.054  -3.644  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.229  -4.522  -3.208  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.000  -3.928  -2.102  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.878  -2.813  -1.916  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.884  -4.236  -1.220  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.087  -4.066  -2.953  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.289  -0.198   2.664  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.038  -2.243   3.797  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.428  -1.517   3.394  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.099  -2.962   2.455  0.00  0.00           H+0
HETATM  114  H   UNK     0       6.392  -0.643   3.324  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.614  -1.635   2.924  0.00  0.00           H+0
HETATM  116  H   UNK     0       8.927  -3.286   1.152  0.00  0.00           H+0
HETATM  117  H   UNK     0       7.005  -3.958  -0.238  0.00  0.00           H+0
HETATM  118  H   UNK     0       4.793  -2.967   0.149  0.00  0.00           H+0
HETATM  119  H   UNK     0       6.528   5.202   2.335  0.00  0.00           H+0
HETATM  120  H   UNK     0       5.738   6.856   0.515  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   62   63                                             
CONECT    6    5    7   54   64                                             
CONECT    7    6    8   65                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   46   66                                             
CONECT   11   10   12   67                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   42   68                                             
CONECT   15   14   16   69                                                  
CONECT   16   15   17   37                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   70   71                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23   72   73                                             
CONECT   23   22   24   74   75                                             
CONECT   24   23   25   26   76                                             
CONECT   25   24   77   78   79                                             
CONECT   26   24   27   21   80                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   81                                                  
CONECT   30   29   31   34   82                                             
CONECT   31   30   32   33   83                                             
CONECT   32   31   84   85   86                                             
CONECT   33   31   87   88   89                                             
CONECT   34   30   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   90                                                  
CONECT   37   36   38   16   91                                             
CONECT   38   37   39   40   41                                             
CONECT   39   38   92   93   94                                             
CONECT   40   38   95   96   97                                             
CONECT   41   38   98   99  100                                             
CONECT   42   14   43   44   45                                             
CONECT   43   42  101  102  103                                             
CONECT   44   42  104  105  106                                             
CONECT   45   42  107  108  109                                             
CONECT   46   10   47   48  110                                             
CONECT   47   46  111  112  113                                             
CONECT   48   46   49   53                                                  
CONECT   49   48   50  114                                                  
CONECT   50   49   51  115                                                  
CONECT   51   50   52  116                                                  
CONECT   52   51   53  117                                                  
CONECT   53   52   48  118                                                  
CONECT   54    6   55   58                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57  119                                                  
CONECT   57   56   58  120                                                  
CONECT   58   57   54                                                       
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
CONECT  101   43                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   47                                                            
CONECT  113   47                                                            
CONECT  114   49                                                            
CONECT  115   50                                                            
CONECT  116   51                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   56                                                            
CONECT  120   57                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  246    0
END

RDKit          3D

120123  0  0  0  0  0  0  0  0999 V2000
    7.8108    4.1303   -3.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2211    3.2623   -2.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    2.1244   -1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9400    1.8013   -2.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786    1.2666   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758    1.8146   -0.7248 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9934    0.9783    0.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867    0.1027   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    0.0079   -1.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804   -0.7254    0.8261 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3288   -1.6522    0.2986 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -1.2645   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458   -0.0479   -0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -2.2474   -0.7914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1522   -1.6988   -1.1736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -0.7880   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7404   -2.6845   -2.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9876   -3.4596   -1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -1.1240    2.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3039   -2.0067    2.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901   -1.7260    1.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064   -1.3698    2.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7432   -1.9209    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268   -2.8502    1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496   -3.2186    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138   -2.6510    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    3.2322   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2698    3.5693   -4.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5674    4.7812   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
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 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 31 32  1  0
 31 33  1  0
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 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
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 14 42  1  0
 42 43  1  6
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Bottromycin a(2)	MeSH
(2S,3S)-2-{[(2S)-2-{[(3S,6S,14R,14as)-6-tert-butyl-1,4-dihydroxy-14-methyl-10-oxo-3-(propan-2-yl)-3H,6H,9H,10H,12H,13H,14H,14ah-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-1-hydroxy-3,3-dimethylbutylidene]amino}-N-[(1R)-3-methoxy-3-oxo-1-(1,3-thiazol-2-yl)propyl]-3-phenylbutanimidate	Generator

Chemical Formula

C₄₂H₆₂N₈O₇S

Average Mass

823.0700 Da

Monoisotopic Mass

822.44622 Da

IUPAC Name

methyl (3R)-3-[(3S)-2-[(2S)-2-{[(3S,6S,14R,14aS)-6-tert-butyl-14-methyl-1,4,10-trioxo-3-(propan-2-yl)-1H,2H,3H,4H,5H,6H,9H,10H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-3,3-dimethylbutanamido]-3-phenylbutanamido]-3-(1,3-thiazol-2-yl)propanoate

Traditional Name

methyl (3R)-3-[(3S)-2-[(2S)-2-{[(3S,6S,14R,14aS)-6-tert-butyl-3-isopropyl-14-methyl-1,4,10-trioxo-2H,3H,5H,6H,9H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-3,3-dimethylbutanamido]-3-phenylbutanamido]-3-(1,3-thiazol-2-yl)propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N\C1=N\CC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)C1=CC=CC=C1)C1=NC=CS1

InChI Identifier

InChI=1S/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/t24-,25+,27-,30+,31+,32+,33-,34-/m1/s1

InChI Key

KSIZLOPUXFSFNR-XZNJZDOZSA-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 bottropensis	NPAtlas	6072278
Streptomyces No. 3668-L 2	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.62	ALOGPS
logP	3.17	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.13	ChemAxon
pKa (Strongest Basic)	5.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	200.29 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	217.72 m³·mol⁻¹	ChemAxon
Polarizability	88.74 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA004746

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26365309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25215756

PDB ID

MQH

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nakamura S, Yajima T, Lin Y, Umezawa H: Isolation and characterization of bottromycins A2, B2, C2. J Antibiot (Tokyo). 1967 Jan;20(1):1-5. [PubMed:6072278 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]

Showing NP-Card for Bottromycin A2 (NP0021805)

MOL for NP0021805 (Bottromycin A2)

3D MOL for NP0021805 (Bottromycin A2)

3D SDF for NP0021805 (Bottromycin A2)

3D-SDF for NP0021805 (Bottromycin A2)

PDB for NP0021805 (Bottromycin A2)

3D PDB for NP0021805 (Bottromycin A2)

SMILES for NP0021805 (Bottromycin A2)

INCHI for NP0021805 (Bottromycin A2)

Structure for NP0021805 (Bottromycin A2)

3D Structure for NP0021805 (Bottromycin A2)