NP-MRD: Showing NP-Card for Sansanmycin M (NP0012981)

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Record Information

Version

2.0

Created at

2021-01-05 22:29:41 UTC

Updated at

2021-07-15 17:13:15 UTC

NP-MRD ID

NP0012981

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sansanmycin M

Provided By

NPAtlas

Description

Sansanmycin M is found in Streptomyces sp. SS. Based on a literature review very few articles have been published on Sansanmycin M.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122013D          

114120  0  0  0  0            999 V2000
    1.3093   -1.7953   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -2.0910    0.9941 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4930   -1.9084   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -0.8787   -1.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -2.5102   -3.1012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9582   -3.9765   -3.0555 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

114120  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012122013D          

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M  END
> <DATABASE_ID>
NP0012981

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(\[H])=C1/O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])C1([H])[H])[C@@]([H])(N(C(=O)[C@@]1([H])N([H])C([H])([H])C2=C(O[H])C([H])=C([H])C([H])=C2C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C45H49N9O11/c1-24(53(2)41(60)33-18-26-11-8-14-35(55)30(26)23-47-33)38(40(59)48-22-28-20-36(56)42(65-28)54-16-15-37(57)51-45(54)64)52-39(58)32(17-25-9-4-3-5-10-25)49-44(63)50-34(43(61)62)19-27-21-46-31-13-7-6-12-29(27)31/h3-16,21-22,24,32-34,36,38,42,46-47,55-56H,17-20,23H2,1-2H3,(H,48,59)(H,52,58)(H,61,62)(H2,49,50,63)(H,51,57,64)/b28-22-/t24-,32-,33-,34-,36+,38-,42+/m0/s1

> <INCHI_KEY>
XOMFHWAXLKANEU-BZXCDBCKSA-N

> <FORMULA>
C45H49N9O11

> <MOLECULAR_WEIGHT>
891.939

> <EXACT_MASS>
891.355153434

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
89.40487840084984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(1S)-1-{[(1S,2S)-1-({[(2Z,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)-2-{1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]-N-methylformamido}propyl]carbamoyl}-2-phenylethyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
-1.9959655645482612

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.821298809081654

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5560237877947554

> <JCHEM_PKA_STRONGEST_BASIC>
7.830989967214921

> <JCHEM_POLAR_SURFACE_AREA>
283.85999999999996

> <JCHEM_REFRACTIVITY>
232.16210000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(1S)-1-{[(1S,2S)-1-({[(2Z,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)-2-{1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]-N-methylformamido}propyl]carbamoyl}-2-phenylethyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114120  0  0  0  0  0  0  0  0999 V2000
    1.3093   -1.7953   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -2.0910    0.9941 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7033   -2.4100   -0.5554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930   -1.9084   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -0.8787   -1.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -2.5102   -3.1012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9582   -3.9765   -3.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -4.6658   -4.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -5.0467   -4.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1230   -5.5928   -6.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0050    1.4953   -6.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3190    2.3342   -6.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372    1.5343   -6.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6143    3.5202   -3.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4485    3.6098    3.9867 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8256    3.4485    3.6210 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    2.6610    2.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    2.4894    2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    3.1295    2.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    2.9998    2.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    3.9104    3.9294 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    4.0675    4.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    4.8052    5.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    2.4429    3.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -3.4485    1.5409 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -4.5329    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -3.6210    2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265   -2.5451    3.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -4.9114    3.5681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3735   -5.7044    3.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -4.7643    4.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096   -4.5749    3.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785   -3.6717    4.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649   -2.9795    5.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -3.1600    5.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -2.4501    7.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -4.0642    5.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -4.3245    5.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -4.7038    4.9369 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -0.7411   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -2.3471   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -2.2150    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.4170    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -2.1887    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -3.2665   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9048   -4.3189   -2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -4.3472   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760   -4.8414   -3.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143   -6.0119   -5.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   -6.4805   -7.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -5.7962   -7.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -4.6408   -5.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -2.2835   -4.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -0.3332   -6.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    1.9991   -5.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    1.7301   -7.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434    3.2742   -7.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3512    1.4419   -5.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    3.2683   -3.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    5.0393   -2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754    5.6331   -2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    4.4000   -4.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    3.5038   -6.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    0.2146    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624    2.2571    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194    4.6596    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613    4.3554    3.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    5.2371    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746    5.2705    4.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    3.6693    5.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    2.1641    2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540    1.8561    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    4.3996    4.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -4.2486   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -5.4292    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -4.8324    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752   -5.5512    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -6.5130    4.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295   -6.0563    2.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -5.1084    2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814   -3.4909    3.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372   -2.2821    5.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -2.5036    7.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837   -5.1668    6.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773   -3.4243    6.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -5.5472    5.2618 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 12 13  1  0
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  7 15  1  0
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 16 18  1  0
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 20 21  1  0
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  3 33  1  0
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 37 38  1  0
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 47 48  1  0
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 51 52  1  0
 51 53  1  0
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 14  9  1  0
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 48 42  1  0
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  1 66  1  0
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 47101  1  0
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 52103  1  0
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 65114  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       1.309  -1.795  -0.001  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.219  -2.091   0.994  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.150  -1.785   0.630  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.703  -2.410  -0.555  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.493  -1.908  -1.848  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.766  -0.879  -1.999  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.083  -2.510  -3.101  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.958  -3.977  -3.055  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.494  -4.666  -4.254  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.813  -5.047  -4.348  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.287  -5.701  -5.495  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.430  -5.970  -6.545  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.123  -5.593  -6.452  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.667  -4.952  -5.322  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.594  -1.841  -4.266  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.035  -0.512  -4.604  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.837   0.079  -3.841  0.00  0.00           O+0
HETATM   18  N   UNK     0      -1.594   0.148  -5.766  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.005   1.495  -6.074  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.947   2.244  -6.835  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.319   2.334  -6.103  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.437   1.534  -6.362  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.407   1.871  -5.516  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.977   2.851  -4.717  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.614   3.520  -3.704  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.944   4.511  -3.026  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.628   4.845  -3.353  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.029   4.154  -4.369  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.672   3.149  -5.076  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.198   1.457  -7.014  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.626   0.347  -7.350  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.739   2.628  -7.442  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.556  -0.343   0.624  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.304   0.139  -0.281  0.00  0.00           O+0
HETATM   35  N   UNK     0      -1.113   0.513   1.630  0.00  0.00           N+0
HETATM   36  C   UNK     0      -1.507   1.906   1.630  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.124   2.763   2.542  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.470   4.224   2.644  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.207   4.778   3.285  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.610   5.697   4.252  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.449   3.610   3.987  0.00  0.00           C+0
HETATM   42  N   UNK     0       1.826   3.449   3.621  0.00  0.00           N+0
HETATM   43  C   UNK     0       2.162   2.661   2.580  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.489   2.489   2.200  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.496   3.130   2.891  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.707   3.000   2.580  0.00  0.00           O+0
HETATM   47  N   UNK     0       4.113   3.910   3.929  0.00  0.00           N+0
HETATM   48  C   UNK     0       2.816   4.067   4.287  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.491   4.805   5.264  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.293   2.443   3.620  0.00  0.00           O+0
HETATM   51  N   UNK     0       0.354  -3.449   1.541  0.00  0.00           N+0
HETATM   52  C   UNK     0       0.099  -4.533   0.635  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.737  -3.621   2.888  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.927  -2.545   3.556  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.935  -4.911   3.568  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.374  -5.704   3.634  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.360  -4.764   4.232  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.610  -4.575   3.721  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.478  -3.672   4.330  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.065  -2.979   5.443  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.798  -3.160   5.975  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.416  -2.450   7.091  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.945  -4.064   5.355  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.416  -4.324   5.873  0.00  0.00           C+0
HETATM   65  N   UNK     0       1.406  -4.704   4.937  0.00  0.00           N+0
HETATM   66  H   UNK     0       1.492  -0.741  -0.156  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.205  -2.347  -0.949  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.276  -2.215   0.437  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.476  -1.417   1.897  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.812  -2.189   1.494  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.283  -3.267  -0.456  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.176  -2.157  -3.003  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.905  -4.319  -2.905  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.495  -4.347  -2.148  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.476  -4.841  -3.538  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.314  -6.012  -5.606  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.827  -6.481  -7.431  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.448  -5.796  -7.261  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.631  -4.641  -5.220  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.907  -2.284  -4.911  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.955  -0.333  -6.431  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.296   1.999  -5.145  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.782   1.730  -7.824  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.343   3.274  -7.004  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.456   0.775  -7.143  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.351   1.442  -5.481  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.648   3.268  -3.436  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.436   5.039  -2.231  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.175   5.633  -2.776  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.999   4.400  -4.646  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.503   3.504  -6.981  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.505   0.215   2.409  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.162   2.257   0.823  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.719   4.660   1.681  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.361   4.355   3.311  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.481   5.237   2.539  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.375   5.271   4.741  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.357   3.669   5.088  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.365   2.164   2.046  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.754   1.856   1.362  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.867   4.400   4.456  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.348  -4.249  -0.420  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.758  -5.429   0.843  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.943  -4.832   0.689  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.675  -5.551   3.058  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.168  -6.513   4.376  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.630  -6.056   2.652  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.944  -5.108   2.856  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.481  -3.491   3.955  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.737  -2.282   5.912  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.542  -2.504   7.557  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.284  -5.167   6.618  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.777  -3.424   6.431  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.924  -5.547   5.262  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    1    3   51   69                                             
CONECT    3    2    4   33   70                                             
CONECT    4    3    5   71                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   15   72                                             
CONECT    8    7    9   73   74                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11   75                                                  
CONECT   11   10   12   76                                                  
CONECT   12   11   13   77                                                  
CONECT   13   12   14   78                                                  
CONECT   14   13    9   79                                                  
CONECT   15    7   16   80                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   81                                                  
CONECT   19   18   20   30   82                                             
CONECT   20   19   21   83   84                                             
CONECT   21   20   22   29                                                  
CONECT   22   21   23   85                                                  
CONECT   23   22   24   86                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   87                                                  
CONECT   26   25   27   88                                                  
CONECT   27   26   28   89                                                  
CONECT   28   27   29   90                                                  
CONECT   29   28   21   24                                                  
CONECT   30   19   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   91                                                       
CONECT   33    3   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   92                                                  
CONECT   36   35   37   93                                                  
CONECT   37   36   38   50                                                  
CONECT   38   37   39   94   95                                             
CONECT   39   38   40   41   96                                             
CONECT   40   39   97                                                       
CONECT   41   39   42   50   98                                             
CONECT   42   41   43   48                                                  
CONECT   43   42   44   99                                                  
CONECT   44   43   45  100                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48  101                                                  
CONECT   48   47   49   42                                                  
CONECT   49   48                                                            
CONECT   50   41   37                                                       
CONECT   51    2   52   53                                                  
CONECT   52   51  102  103  104                                             
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   65  105                                             
CONECT   56   55   57  106  107                                             
CONECT   57   56   58   63                                                  
CONECT   58   57   59  108                                                  
CONECT   59   58   60  109                                                  
CONECT   60   59   61  110                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61  111                                                       
CONECT   63   61   64   57                                                  
CONECT   64   63   65  112  113                                             
CONECT   65   64   55  114                                                  
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    2                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    8                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   18                                                            
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   22                                                            
CONECT   86   23                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   32                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   38                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
CONECT  101   47                                                            
CONECT  102   52                                                            
CONECT  103   52                                                            
CONECT  104   52                                                            
CONECT  105   55                                                            
CONECT  106   56                                                            
CONECT  107   56                                                            
CONECT  108   58                                                            
CONECT  109   59                                                            
CONECT  110   60                                                            
CONECT  111   62                                                            
CONECT  112   64                                                            
CONECT  113   64                                                            
CONECT  114   65                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  240    0
END

RDKit          3D

114120  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-({[(1S)-1-{[(1S,2S)-2-{1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]-N-methylformamido}-1-({[(2Z,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-ylidene]methyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}amino)-3-(1H-indol-3-yl)propanoate	Generator

Chemical Formula

C₄₅H₄₉N₉O₁₁

Average Mass

891.9390 Da

Monoisotopic Mass

891.35515 Da

IUPAC Name

(2S)-2-({[(1S)-1-{[(1S,2S)-1-({[(2Z,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)-2-{1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]-N-methylformamido}propyl]carbamoyl}-2-phenylethyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

Traditional Name

(2S)-2-({[(1S)-1-{[(1S,2S)-1-({[(2Z,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)-2-{1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]-N-methylformamido}propyl]carbamoyl}-2-phenylethyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)C(=O)N\C=C1\C[C@@H](O)[C@@H](O1)N1C=CC(=O)NC1=O)N(C)C(=O)[C@@H]1CC2=C(CN1)C(O)=CC=C2

InChI Identifier

InChI=1S/C45H49N9O11/c1-24(53(2)41(60)33-18-26-11-8-14-35(55)30(26)23-47-33)38(40(59)48-22-28-20-36(56)42(65-28)54-16-15-37(57)51-45(54)64)52-39(58)32(17-25-9-4-3-5-10-25)49-44(63)50-34(43(61)62)19-27-21-46-31-13-7-6-12-29(27)31/h3-16,21-22,24,32-34,36,38,42,46-47,55-56H,17-20,23H2,1-2H3,(H,48,59)(H,52,58)(H,61,62)(H2,49,50,63)(H,51,57,64)/b28-22-/t24-,32-,33-,34-,36+,38-,42+/m0/s1

InChI Key

XOMFHWAXLKANEU-BZXCDBCKSA-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 sp. SS	NPAtlas	24964393

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	1.96	ALOGPS
logP	-2	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	7.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	283.86 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	232.16 m³·mol⁻¹	ChemAxon
Polarizability	89.4 Å³	ChemAxon
Number of Rings	7	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

NPA007787

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437174

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585267

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sansanmycin M (NP0012981)

MOL for NP0012981 (Sansanmycin M)

3D MOL for NP0012981 (Sansanmycin M)

3D SDF for NP0012981 (Sansanmycin M)

3D-SDF for NP0012981 (Sansanmycin M)

PDB for NP0012981 (Sansanmycin M)

3D PDB for NP0012981 (Sansanmycin M)

SMILES for NP0012981 (Sansanmycin M)

INCHI for NP0012981 (Sansanmycin M)

Structure for NP0012981 (Sansanmycin M)

3D Structure for NP0012981 (Sansanmycin M)