NP-MRD: Showing NP-Card for RPI-856 A/B (NP0022639)

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Record Information

Version

2.0

Created at

2021-01-06 07:50:04 UTC

Updated at

2021-07-15 17:39:35 UTC

NP-MRD ID

NP0022639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

RPI-856 A/B

Provided By

NPAtlas

Description

RPI-856 A/B is found in Streptomyces. Based on a literature review very few articles have been published on RPI-856 A/B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108093D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307042108093D          

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   13.5487   -1.3688   -1.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2874    1.5721    1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3343    2.1095    2.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4429    2.4438    1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446   -2.1545    1.0553 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5009   -2.8563   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9969    1.5306   -2.0260 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3041    2.9307   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    1.6011   -3.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    0.4263   -5.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4085   -1.5828   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -2.8282   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6547   -1.7117    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
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 63124  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022639

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H61N7O13/c1-20(2)14-29(46-41(60)35(50-38(57)32(44)21(3)4)25-16-26(51)18-27(52)17-25)37(56)45-28(15-24-12-10-9-11-13-24)36(55)42(61)49-34(23(7)8)40(59)48-33(22(5)6)39(58)47-30(43(62)63)19-31(53)54/h9-13,16-18,20-23,28-30,32-35,51-52H,14-15,19,44H2,1-8H3,(H,45,56)(H,46,60)(H,47,58)(H,48,59)(H,49,61)(H,50,57)(H,53,54)(H,62,63)/t28-,29-,30-,32-,33-,34-,35-/m0/s1

> <INCHI_KEY>
FXQIFOQIICEJDA-TWXSNOTASA-N

> <FORMULA>
C43H61N7O13

> <MOLECULAR_WEIGHT>
883.997

> <EXACT_MASS>
883.432735052

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
92.86241442030689

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-2-(3,5-dihydroxyphenyl)acetamido]-4-methylpentanamido]-2-oxo-4-phenylbutanamido]-3-methylbutanamido]-3-methylbutanamido]butanedioic acid

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-0.16658752983595182

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.066269161803451

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2423523622699966

> <JCHEM_PKA_STRONGEST_BASIC>
8.160838852626679

> <JCHEM_POLAR_SURFACE_AREA>
332.75

> <JCHEM_REFRACTIVITY>
224.7683000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-2-(3,5-dihydroxyphenyl)acetamido]-4-methylpentanamido]-2-oxo-4-phenylbutanamido]-3-methylbutanamido]-3-methylbutanamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

124125  0  0  0  0  0  0  0  0999 V2000
   -2.7724    0.2729   -3.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   -1.1986   -3.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4231   -1.5824   -3.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -1.7034   -2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563   -1.1473   -1.0721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4456   -1.3048   -0.8488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870   -0.7959    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697   -0.0823    1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295   -1.0642    0.4712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3350    0.0992    0.8798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1328    0.1197    2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2448   -0.8912    2.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8615    1.3433    2.5199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4312    2.5256    1.8306 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3165    1.1134    2.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1554    2.2811    2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2743    1.0293    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2887   -1.9535   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0763   -1.5915   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6949   -2.4537   -2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4808   -2.0223   -3.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4788   -3.7968   -2.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6988   -4.2186   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5337   -5.6139   -1.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0929   -3.3570   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622    0.2109   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045    1.2812   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    0.2940   -0.2476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341    1.6148   -0.1546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2082    2.3759    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512    1.8207    2.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    0.6578    2.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    0.2079    4.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    0.9587    5.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    2.1325    4.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    2.5401    3.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813    1.4639    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    1.6729    1.3429 O   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      -2.772   0.273  -3.920  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.030  -1.199  -3.638  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.423  -1.582  -3.992  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.544  -1.703  -2.345  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.056  -1.147  -1.072  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.446  -1.305  -0.849  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.187  -0.796   0.251  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.570  -0.082   1.082  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.630  -1.064   0.471  0.00  0.00           C+0
HETATM   10  N   UNK     0      -7.335   0.099   0.880  0.00  0.00           N+0
HETATM   11  C   UNK     0      -8.133   0.120   2.063  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.245  -0.891   2.754  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.861   1.343   2.520  0.00  0.00           C+0
HETATM   14  N   UNK     0      -8.431   2.526   1.831  0.00  0.00           N+0
HETATM   15  C   UNK     0     -10.316   1.113   2.049  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.155   2.281   2.462  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.274   1.029   0.504  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.289  -1.954  -0.485  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.076  -1.591  -1.538  0.00  0.00           C+0
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HETATM   21  O   UNK     0      -9.481  -2.022  -3.474  0.00  0.00           O+0
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HETATM   23  C   UNK     0      -7.699  -4.219  -1.175  0.00  0.00           C+0
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HETATM   29  C   UNK     0      -0.534   1.615  -0.155  0.00  0.00           C+0
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HETATM   31  C   UNK     0      -1.051   1.821   2.323  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.612   0.658   2.809  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.472   0.208   4.120  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.729   0.959   5.004  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.150   2.132   4.564  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.310   2.540   3.275  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.881   1.464   0.168  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.266   1.673   1.343  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.939   1.047  -0.765  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.648   0.654  -1.921  0.00  0.00           O+0
HETATM   41  N   UNK     0       3.258   1.071  -0.358  0.00  0.00           N+0
HETATM   42  C   UNK     0       4.466   0.642  -0.965  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.467   0.225   0.026  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.207   0.376   1.280  0.00  0.00           O+0
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HETATM   46  C   UNK     0       7.635  -0.716   0.863  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.875   0.079   0.783  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.751   1.291   0.530  0.00  0.00           O+0
HETATM   49  N   UNK     0      10.164  -0.478   0.979  0.00  0.00           N+0
HETATM   50  C   UNK     0      11.414   0.263   0.975  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.184   0.208  -0.301  0.00  0.00           C+0
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HETATM   76  H   UNK     0      -7.307   0.991   0.346  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.818   1.488   3.590  0.00  0.00           H+0
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HETATM   80  H   UNK     0     -10.661   0.173   2.447  0.00  0.00           H+0
HETATM   81  H   UNK     0     -10.836   2.604   3.478  0.00  0.00           H+0
HETATM   82  H   UNK     0     -12.217   2.075   2.454  0.00  0.00           H+0
HETATM   83  H   UNK     0     -10.892   3.141   1.787  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.793   0.109   0.159  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.746   1.944   0.153  0.00  0.00           H+0
HETATM   86  H   UNK     0     -11.322   1.044   0.166  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.248  -0.510  -1.707  0.00  0.00           H+0
HETATM   88  H   UNK     0     -10.492  -1.926  -3.267  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.967  -4.478  -2.910  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.217  -6.075  -0.458  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.475  -3.688   0.513  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.720  -0.581   0.098  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.745   2.193  -1.021  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.270   2.556   0.705  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.749   3.401   0.974  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.177   0.055   2.142  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.946  -0.726   4.405  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.600   0.631   6.020  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.424   2.707   5.308  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.167   3.485   3.012  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.409   1.524   0.627  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.174  -0.329  -1.535  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.007  -0.528  -1.215  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.117  -0.337   1.804  0.00  0.00           H+0
HETATM  105  H   UNK     0      10.233  -1.515   1.120  0.00  0.00           H+0
HETATM  106  H   UNK     0      12.108  -0.281   1.758  0.00  0.00           H+0
HETATM  107  H   UNK     0      13.159   0.748  -0.107  0.00  0.00           H+0
HETATM  108  H   UNK     0      11.615   0.744  -1.103  0.00  0.00           H+0
HETATM  109  H   UNK     0      14.458  -1.770  -1.405  0.00  0.00           H+0
HETATM  110  H   UNK     0      12.591   2.963   0.660  0.00  0.00           H+0
HETATM  111  H   UNK     0       6.793  -2.681   1.121  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.897  -2.096  -0.817  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.789  -3.490  -0.695  0.00  0.00           H+0
HETATM  114  H   UNK     0       9.351  -3.509   0.180  0.00  0.00           H+0
HETATM  115  H   UNK     0       7.702  -3.003   3.081  0.00  0.00           H+0
HETATM  116  H   UNK     0       8.848  -1.678   2.962  0.00  0.00           H+0
HETATM  117  H   UNK     0       9.288  -3.285   2.285  0.00  0.00           H+0
HETATM  118  H   UNK     0       6.004   1.109  -2.381  0.00  0.00           H+0
HETATM  119  H   UNK     0       6.122   2.988  -0.861  0.00  0.00           H+0
HETATM  120  H   UNK     0       5.476   3.585  -2.449  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.362   3.308  -1.073  0.00  0.00           H+0
HETATM  122  H   UNK     0       3.774   0.607  -3.602  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.799   1.945  -4.111  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.349   2.351  -3.107  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3    4   67                                             
CONECT    3    2   68   69   70                                             
CONECT    4    2    5   71   72                                             
CONECT    5    4    6   26   73                                             
CONECT    6    5    7   74                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18   75                                             
CONECT   10    9   11   76                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   77                                             
CONECT   14   13   78   79                                                  
CONECT   15   13   16   17   80                                             
CONECT   16   15   81   82   83                                             
CONECT   17   15   84   85   86                                             
CONECT   18    9   19   25                                                  
CONECT   19   18   20   87                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   88                                                       
CONECT   22   20   23   89                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   90                                                       
CONECT   25   23   18   91                                                  
CONECT   26    5   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   92                                                  
CONECT   29   28   30   37   93                                             
CONECT   30   29   31   94   95                                             
CONECT   31   30   32   36                                                  
CONECT   32   31   33   96                                                  
CONECT   33   32   34   97                                                  
CONECT   34   33   35   98                                                  
CONECT   35   34   36   99                                                  
CONECT   36   35   31  100                                                  
CONECT   37   29   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42  101                                                  
CONECT   42   41   43   61  102                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46  103                                                  
CONECT   46   45   47   58  104                                             
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50  105                                                  
CONECT   50   49   51   55  106                                             
CONECT   51   50   52  107  108                                             
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52  109                                                       
CONECT   55   50   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55  110                                                       
CONECT   58   46   59   60  111                                             
CONECT   59   58  112  113  114                                             
CONECT   60   58  115  116  117                                             
CONECT   61   42   62   63  118                                             
CONECT   62   61  119  120  121                                             
CONECT   63   61  122  123  124                                             
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   16                                                            
CONECT   82   16                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   17                                                            
CONECT   86   17                                                            
CONECT   87   19                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   24                                                            
CONECT   91   25                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   30                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   49                                                            
CONECT  106   50                                                            
CONECT  107   51                                                            
CONECT  108   51                                                            
CONECT  109   54                                                            
CONECT  110   57                                                            
CONECT  111   58                                                            
CONECT  112   59                                                            
CONECT  113   59                                                            
CONECT  114   59                                                            
CONECT  115   60                                                            
CONECT  116   60                                                            
CONECT  117   60                                                            
CONECT  118   61                                                            
CONECT  119   62                                                            
CONECT  120   62                                                            
CONECT  121   62                                                            
CONECT  122   63                                                            
CONECT  123   63                                                            
CONECT  124   63                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  250    0
END

RDKit          3D

124125  0  0  0  0  0  0  0  0999 V2000
   -2.7724    0.2729   -3.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   -1.1986   -3.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4231   -1.5824   -3.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -1.7034   -2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563   -1.1473   -1.0721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4456   -1.3048   -0.8488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870   -0.7959    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697   -0.0823    1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295   -1.0642    0.4712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3350    0.0992    0.8798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1328    0.1197    2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2448   -0.8912    2.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8615    1.3433    2.5199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4312    2.5256    1.8306 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3165    1.1134    2.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1554    2.2811    2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2743    1.0293    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2887   -1.9535   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0763   -1.5915   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6949   -2.4537   -2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4808   -2.0223   -3.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4788   -3.7968   -2.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6988   -4.2186   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5337   -5.6139   -1.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0929   -3.3570   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622    0.2109   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045    1.2812   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    0.2940   -0.2476 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2082    2.3759    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512    1.8207    2.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    0.6578    2.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    0.2079    4.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    0.9587    5.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    2.1325    4.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    2.5401    3.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813    1.4639    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    1.6729    1.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    1.0473   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    0.6535   -1.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    1.0710   -0.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    0.6421   -0.9645 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4670    0.2247    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    0.3755    1.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.3516   -0.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6354   -0.7158    0.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8754    0.0789    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7513    1.2913    0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1638   -0.4775    0.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4136    0.2628    0.9747 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1841    0.2084   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5600   -1.1520   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9864   -2.1394   -0.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5487   -1.3688   -1.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2874    1.5721    1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3343    2.1095    2.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4429    2.4438    1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446   -2.1545    1.0553 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5009   -2.8563   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4612   -2.5537    2.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    1.5306   -2.0260 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3041    2.9307   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    1.6011   -3.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6527    0.8441   -3.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -1.7171   -4.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973   -1.4662   -5.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876   -2.6334   -3.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367   -0.8395   -3.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -1.5828   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3993    2.6836    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8921    3.3935    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2175    2.0745    2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8920    3.1410    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7928    0.1090    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7464    1.9442    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3218    1.0444    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2478   -0.5104   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4924   -1.9256   -3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9674   -4.4781   -2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2171   -6.0746   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4747   -3.6883    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195   -0.5812    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    2.1934   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696    2.5563    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    3.4012    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769    0.0550    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -0.7263    4.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    0.6308    6.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.7066    5.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    3.4847    3.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093    1.5237    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -0.3289   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072   -0.5281   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1170   -0.3365    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2330   -1.5147    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085   -0.2813    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1592    0.7478   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6154    0.7436   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4583   -1.7699   -1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5913    2.9633    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934   -2.6812    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967   -2.0962   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886   -3.4896   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3514   -3.5089    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7018   -3.0032    3.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -1.6784    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877   -3.2847    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044    1.1086   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    2.9884   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    3.5847   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    3.3080   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    0.6070   -3.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991    1.9453   -4.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    2.3514   -3.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2S)-2-{[(2S)-2-(3-{[(2S)-2-[(2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-2-(3,5-dihydroxyphenyl)-1-hydroxyethylidene)amino]-1-hydroxy-4-methylpentylidene]amino}-2-oxo-4-phenylbutanamido)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}butanedioate	Generator

Chemical Formula

C₄₃H₆₁N₇O₁₃

Average Mass

883.9970 Da

Monoisotopic Mass

883.43274 Da

IUPAC Name

(2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-2-(3,5-dihydroxyphenyl)acetamido]-4-methylpentanamido]-2-oxo-4-phenylbutanamido]-3-methylbutanamido]-3-methylbutanamido]butanedioic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(=O)C(NC(=O)[C@@H](N)C(C)C)C1=CC(O)=CC(O)=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C43H61N7O13/c1-20(2)14-29(46-41(60)35(50-38(57)32(44)21(3)4)25-16-26(51)18-27(52)17-25)37(56)45-28(15-24-12-10-9-11-13-24)36(55)42(61)49-34(23(7)8)40(59)48-33(22(5)6)39(58)47-30(43(62)63)19-31(53)54/h9-13,16-18,20-23,28-30,32-35,51-52H,14-15,19,44H2,1-8H3,(H,45,56)(H,46,60)(H,47,58)(H,48,59)(H,49,61)(H,50,57)(H,53,54)(H,62,63)/t28?,29-,30-,32-,33-,34-,35?/m0/s1

InChI Key

FXQIFOQIICEJDA-TWXSNOTASA-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	8040053

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	0.54	ALOGPS
logP	-0.17	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	8.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	332.75 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	224.77 m³·mol⁻¹	ChemAxon
Polarizability	92.86 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

NPA012012

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436177

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586448

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for RPI-856 A/B (NP0022639)

MOL for NP0022639 (RPI-856 A/B)

3D MOL for NP0022639 (RPI-856 A/B)

3D SDF for NP0022639 (RPI-856 A/B)

3D-SDF for NP0022639 (RPI-856 A/B)

PDB for NP0022639 (RPI-856 A/B)

3D PDB for NP0022639 (RPI-856 A/B)

SMILES for NP0022639 (RPI-856 A/B)

INCHI for NP0022639 (RPI-856 A/B)

Structure for NP0022639 (RPI-856 A/B)

3D Structure for NP0022639 (RPI-856 A/B)