Np mrd loader

Showing NP-Card for Tauramamide (NP0007425)

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Record Information
Version2.0
Created at2020-12-09 04:18:25 UTC
Updated at2021-07-15 16:57:33 UTC
NP-MRD IDNP0007425
Secondary Accession NumbersNone
Natural Product Identification
Common NameTauramamide
Provided ByNPAtlasNPAtlas Logo
Description Tauramamide is found in Brevibacillus laterosporus and Brevibacillus laterosporus PNG276. Tauramamide was first documented in 2007 (PMID: 18044840). Based on a literature review very few articles have been published on (2S)-5-carbamimidamido-2-{[(2S)-2-{[(2R)-2-{[(2S)-1,3-dihydroxy-2-{[(2R)-1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene]amino}propylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}pentanoic acid.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0007425 (Tauramamide)


  Mrv1652307012119513D          

127129  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0007425 (Tauramamide)

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
   10.5631    4.4014   -2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9807    3.1288   -3.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8358    2.6581   -4.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3055    2.1059   -2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0729    1.8763   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3669    0.9104   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0007425 (Tauramamide)


  Mrv1652307012119513D          

127129  0  0  0  0            999 V2000
   10.5631    4.4014   -2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0677   -2.9200   -2.9454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1050   -2.8568   -3.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8039   -3.6924   -4.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745   -3.3950   -5.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -2.2187   -5.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844   -1.3934   -4.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4093   -1.6721   -3.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7312   -0.5693    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598   -1.3580    0.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173   -0.4043    1.1266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1729   -1.1172    2.3762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4291   -0.0829    3.4424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6093    0.7793    3.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7883    1.7820    4.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6003    2.6232    4.3358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5738    3.7767    3.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7097    4.2443    3.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3988    4.5592    3.8877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2483   -2.0961    2.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9310   -2.3771    1.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5451   -2.8337    3.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7674    5.2752   -3.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1694    4.5129   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100    4.3195   -2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8948    3.3480   -3.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9066    2.7210   -3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7345    3.3657   -4.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9722    1.6590   -4.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1704    2.3839   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5230    1.1241   -2.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2304    1.4884   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8242    2.8595   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1431    1.3780    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7574   -0.0608   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7622    1.7213    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4106    0.0709    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1694   -0.9190   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432    0.7396   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362   -1.4418    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865    0.3007    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -1.4347    3.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753   -0.9143    3.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -3.5736    3.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -5.9221    2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1189   -7.2271    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039   -4.9764    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813   -2.5932    2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210    0.1650    2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -2.2834    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -1.1825    2.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -1.1751    3.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    0.9611    3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -0.0455    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -0.4152   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    2.2948   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    1.6588   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    3.2157   -2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0880    1.8458   -4.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    0.3920   -3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0985    3.6776   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9927   -0.6757   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    1.2747   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0007425

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H65N9O9/c1-26(2)11-6-5-7-15-38(56)49-35(22-28-16-18-30(55)19-17-28)40(58)53-37(25-54)42(60)51-34(21-27(3)4)39(57)52-36(23-29-24-48-32-13-9-8-12-31(29)32)41(59)50-33(43(61)62)14-10-20-47-44(45)46/h8-9,12-13,16-19,24,26-27,33-37,48,54-55H,5-7,10-11,14-15,20-23,25H2,1-4H3,(H,49,56)(H,50,59)(H,51,60)(H,52,57)(H,53,58)(H,61,62)(H4,45,46,47)/t33-,34+,35+,36-,37-/m0/s1

> <INCHI_KEY>
BEFCZECQSOKHON-OSWUWPNASA-N

> <FORMULA>
C44H65N9O9

> <MOLECULAR_WEIGHT>
864.058

> <EXACT_MASS>
863.490524709

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
94.6968838562799

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-[(diaminomethylidene)amino]-2-[(2S)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2R)-3-(4-hydroxyphenyl)-2-(7-methyloctanamido)propanamido]propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]pentanoic acid

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.0089019754773232

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.494347217441932

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5759977224911914

> <JCHEM_PKA_STRONGEST_BASIC>
11.190307385754679

> <JCHEM_POLAR_SURFACE_AREA>
303.45000000000005

> <JCHEM_REFRACTIVITY>
231.9669

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-[(diaminomethylidene)amino]-2-[(2S)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2R)-3-(4-hydroxyphenyl)-2-(7-methyloctanamido)propanamido]propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0007425 (Tauramamide)

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
   10.5631    4.4014   -2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9807    3.1288   -3.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8358    2.6581   -4.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3055    2.1059   -2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0729    1.8763   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3669    0.9104   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1331    0.7275    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9709    0.0854   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    0.0545    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    0.8346    1.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052   -0.7921    0.7946 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735   -0.7307    1.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1653   -1.4963    3.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517   -2.9016    2.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -3.8494    2.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -5.1799    2.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211   -5.6387    2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827   -6.9769    2.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113   -4.6766    2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057   -3.3332    2.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789   -1.2826    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067   -2.2691    0.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -0.7041    1.9231 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0007425 (Tauramamide)

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      10.563   4.401  -2.511  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.981   3.129  -3.259  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.836   2.658  -4.104  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.306   2.106  -2.187  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.073   1.876  -1.338  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.367   0.910  -0.211  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.133   0.728   0.607  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.971   0.085  -0.086  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.855   0.055   0.885  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.899   0.835   1.893  0.00  0.00           O+0
HETATM   11  N   UNK     0       5.705  -0.792   0.795  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.673  -0.731   1.789  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.165  -1.496   3.053  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.452  -2.902   2.776  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.452  -3.849   2.914  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.682  -5.180   2.672  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.921  -5.639   2.279  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.183  -6.977   2.030  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.911  -4.677   2.144  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.706  -3.333   2.381  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.379  -1.283   1.414  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.307  -2.269   0.649  0.00  0.00           O+0
HETATM   23  N   UNK     0       2.203  -0.704   1.923  0.00  0.00           N+0
HETATM   24  C   UNK     0       0.850  -1.122   1.724  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.015  -0.751   2.908  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.033   0.626   3.101  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.296  -0.665   0.421  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.005  -0.753  -0.607  0.00  0.00           O+0
HETATM   29  N   UNK     0      -1.000  -0.149   0.337  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.659   0.267  -0.897  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.084   1.668  -1.200  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.616   2.269  -2.447  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.349   1.456  -3.698  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.037   2.714  -2.424  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.081   0.420  -0.584  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.391   1.073   0.462  0.00  0.00           O+0
HETATM   37  N   UNK     0      -4.176  -0.114  -1.367  0.00  0.00           N+0
HETATM   38  C   UNK     0      -5.487   0.208  -0.857  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.558   0.200  -1.837  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.917  -1.031  -2.546  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.991  -1.868  -2.132  0.00  0.00           C+0
HETATM   42  N   UNK     0      -8.068  -2.920  -2.945  0.00  0.00           N+0
HETATM   43  C   UNK     0      -7.105  -2.857  -3.903  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.804  -3.692  -4.949  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.774  -3.395  -5.804  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.073  -2.219  -5.549  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.384  -1.393  -4.500  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.409  -1.672  -3.628  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.731  -0.569   0.402  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.860  -1.358   0.794  0.00  0.00           O+0
HETATM   51  N   UNK     0      -6.917  -0.404   1.127  0.00  0.00           N+0
HETATM   52  C   UNK     0      -7.173  -1.117   2.376  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.429  -0.083   3.442  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.609   0.779   3.141  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.788   1.782   4.250  0.00  0.00           C+0
HETATM   56  N   UNK     0      -7.600   2.623   4.336  0.00  0.00           N+0
HETATM   57  C   UNK     0      -7.574   3.777   3.776  0.00  0.00           C+0
HETATM   58  N   UNK     0      -8.710   4.244   3.063  0.00  0.00           N+0
HETATM   59  N   UNK     0      -6.399   4.559   3.888  0.00  0.00           N+0
HETATM   60  C   UNK     0      -8.248  -2.096   2.241  0.00  0.00           C+0
HETATM   61  O   UNK     0      -8.931  -2.377   1.259  0.00  0.00           O+0
HETATM   62  O   UNK     0      -8.545  -2.834   3.415  0.00  0.00           O+0
HETATM   63  H   UNK     0      10.767   5.275  -3.154  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.169   4.513  -1.564  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.510   4.319  -2.229  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.895   3.348  -3.886  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.907   2.721  -3.498  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.735   3.366  -4.981  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.972   1.659  -4.556  0.00  0.00           H+0
HETATM   70  H   UNK     0      12.170   2.384  -1.582  0.00  0.00           H+0
HETATM   71  H   UNK     0      11.523   1.124  -2.701  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.230   1.488  -1.927  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.824   2.860  -0.842  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.143   1.378   0.433  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.757  -0.061  -0.602  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.762   1.721   0.983  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.411   0.071   1.487  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.169  -0.919  -0.491  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.643   0.740  -0.934  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.636  -1.442   0.008  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.587   0.301   2.167  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.309  -1.435   3.754  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.975  -0.914   3.484  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.447  -3.574   3.222  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.891  -5.922   2.783  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.119  -7.227   1.748  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.904  -4.976   1.841  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.481  -2.593   2.263  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.321   0.165   2.543  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.855  -2.283   1.675  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.008  -1.183   2.870  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.538  -1.175   3.813  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.863   0.961   3.428  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.552  -0.046   1.230  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.384  -0.415  -1.692  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.403   2.295  -0.345  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.018   1.659  -1.205  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.994   3.216  -2.614  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.346   1.644  -4.115  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.088   1.846  -4.461  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.593   0.392  -3.558  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.743   2.043  -2.983  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.099   3.678  -3.038  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.419   3.017  -1.438  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.993  -0.676  -2.194  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.403   1.275  -0.450  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.222   0.912  -2.681  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.481   0.747  -1.469  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.615  -1.627  -1.290  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.784  -3.664  -2.828  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.368  -4.599  -5.118  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.507  -4.035  -6.646  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.273  -1.985  -6.209  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.845  -0.462  -4.311  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.646   0.252   0.765  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.246  -1.688   2.609  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.670  -0.643   4.385  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.548   0.533   3.662  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.447   1.400   2.215  0.00  0.00           H+0
HETATM  120  H   UNK     0      -9.561   0.213   3.072  0.00  0.00           H+0
HETATM  121  H   UNK     0      -9.650   2.452   4.062  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.872   1.253   5.223  0.00  0.00           H+0
HETATM  123  H   UNK     0      -9.086   5.212   3.276  0.00  0.00           H+0
HETATM  124  H   UNK     0      -9.211   3.707   2.344  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.393   5.295   4.640  0.00  0.00           H+0
HETATM  126  H   UNK     0      -5.594   4.403   3.245  0.00  0.00           H+0
HETATM  127  H   UNK     0      -9.207  -2.474   4.070  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3    4   66                                             
CONECT    3    2   67   68   69                                             
CONECT    4    2    5   70   71                                             
CONECT    5    4    6   72   73                                             
CONECT    6    5    7   74   75                                             
CONECT    7    6    8   76   77                                             
CONECT    8    7    9   78   79                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   80                                                  
CONECT   12   11   13   21   81                                             
CONECT   13   12   14   82   83                                             
CONECT   14   13   15   20                                                  
CONECT   15   14   16   84                                                  
CONECT   16   15   17   85                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   86                                                       
CONECT   19   17   20   87                                                  
CONECT   20   19   14   88                                                  
CONECT   21   12   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   89                                                  
CONECT   24   23   25   27   90                                             
CONECT   25   24   26   91   92                                             
CONECT   26   25   93                                                       
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   94                                                  
CONECT   30   29   31   35   95                                             
CONECT   31   30   32   96   97                                             
CONECT   32   31   33   34   98                                             
CONECT   33   32   99  100  101                                             
CONECT   34   32  102  103  104                                             
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38  105                                                  
CONECT   38   37   39   49  106                                             
CONECT   39   38   40  107  108                                             
CONECT   40   39   41   48                                                  
CONECT   41   40   42  109                                                  
CONECT   42   41   43  110                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45  111                                                  
CONECT   45   44   46  112                                                  
CONECT   46   45   47  113                                                  
CONECT   47   46   48  114                                                  
CONECT   48   47   40   43                                                  
CONECT   49   38   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52  115                                                  
CONECT   52   51   53   60  116                                             
CONECT   53   52   54  117  118                                             
CONECT   54   53   55  119  120                                             
CONECT   55   54   56  121  122                                             
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57  123  124                                                  
CONECT   59   57  125  126                                                  
CONECT   60   52   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60  127                                                       
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    7                                                            
CONECT   78    8                                                            
CONECT   79    8                                                            
CONECT   80   11                                                            
CONECT   81   12                                                            
CONECT   82   13                                                            
CONECT   83   13                                                            
CONECT   84   15                                                            
CONECT   85   16                                                            
CONECT   86   18                                                            
CONECT   87   19                                                            
CONECT   88   20                                                            
CONECT   89   23                                                            
CONECT   90   24                                                            
CONECT   91   25                                                            
CONECT   92   25                                                            
CONECT   93   26                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   33                                                            
CONECT  101   33                                                            
CONECT  102   34                                                            
CONECT  103   34                                                            
CONECT  104   34                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   39                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   44                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   47                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   53                                                            
CONECT  118   53                                                            
CONECT  119   54                                                            
CONECT  120   54                                                            
CONECT  121   55                                                            
CONECT  122   55                                                            
CONECT  123   58                                                            
CONECT  124   58                                                            
CONECT  125   59                                                            
CONECT  126   59                                                            
CONECT  127   62                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  258    0
END
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3D PDB for NP0007425 (Tauramamide)

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SMILES for NP0007425 (Tauramamide)
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]
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INCHI for NP0007425 (Tauramamide)
InChI=1S/C44H65N9O9/c1-26(2)11-6-5-7-15-38(56)49-35(22-28-16-18-30(55)19-17-28)40(58)53-37(25-54)42(60)51-34(21-27(3)4)39(57)52-36(23-29-24-48-32-13-9-8-12-31(29)32)41(59)50-33(43(61)62)14-10-20-47-44(45)46/h8-9,12-13,16-19,24,26-27,33-37,48,54-55H,5-7,10-11,14-15,20-23,25H2,1-4H3,(H,49,56)(H,50,59)(H,51,60)(H,52,57)(H,53,58)(H,61,62)(H4,45,46,47)/t33-,34+,35+,36-,37-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-5-Carbamimidamido-2-{[(2S)-2-{[(2R)-2-{[(2S)-1,3-dihydroxy-2-{[(2R)-1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene]amino}propylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}pentanoateGenerator
Tauramamide methyl esterMeSH
Tauramamide ethyl esterMeSH
Chemical FormulaC44H65N9O9
Average Mass864.0580 Da
Monoisotopic Mass863.49052 Da
IUPAC Name(2S)-5-[(diaminomethylidene)amino]-2-[(2S)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2R)-3-(4-hydroxyphenyl)-2-(7-methyloctanamido)propanamido]propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]pentanoic acid
Traditional Name(2S)-5-[(diaminomethylidene)amino]-2-[(2S)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2R)-3-(4-hydroxyphenyl)-2-(7-methyloctanamido)propanamido]propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]pentanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCC(=O)N[C@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
InChI Identifier
InChI=1S/C44H65N9O9/c1-26(2)11-6-5-7-15-38(56)49-35(22-28-16-18-30(55)19-17-28)40(58)53-37(25-54)42(60)51-34(21-27(3)4)39(57)52-36(23-29-24-48-32-13-9-8-12-31(29)32)41(59)50-33(43(61)62)14-10-20-47-44(45)46/h8-9,12-13,16-19,24,26-27,33-37,48,54-55H,5-7,10-11,14-15,20-23,25H2,1-4H3,(H,49,56)(H,50,59)(H,51,60)(H,52,57)(H,53,58)(H,61,62)(H4,45,46,47)/t33-,34+,35+,36-,37-/m0/s1
InChI KeyBEFCZECQSOKHON-OSWUWPNASA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brevibacillus laterosporusNPAtlas
Brevibacillus laterosporus PNG276Bacteria
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.97ALOGPS
logP1.01ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.58ChemAxon
pKa (Strongest Basic)11.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area303.45 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity231.97 m³·mol⁻¹ChemAxon
Polarizability94.7 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA005010  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23076756  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24180625  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Desjardine K, Pereira A, Wright H, Matainaho T, Kelly M, Andersen RJ: Tauramamide, a lipopeptide antibiotic produced in culture by Brevibacillus laterosporus isolated from a marine habitat: structure elucidation and synthesis. J Nat Prod. 2007 Dec;70(12):1850-3. doi: 10.1021/np070209r. Epub 2007 Nov 29. [PubMed:18044840  ]