Np mrd loader

Showing NP-Card for Fuscachelin B (NP0008020)

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Record Information
Version2.0
Created at2020-12-09 05:38:18 UTC
Updated at2021-07-15 16:59:12 UTC
NP-MRD IDNP0008020
Secondary Accession NumbersNone
Natural Product Identification
Common NameFuscachelin B
Provided ByNPAtlasNPAtlas Logo
DescriptionFuscachelin B belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Fuscachelin B is found in Thermobifida fusca. Based on a literature review very few articles have been published on Fuscachelin B.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008020 (Fuscachelin B)


  Mrv1652307012119533D          

135136  0  0  0  0            999 V2000
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   15.6730   -1.7217   -3.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7433   -1.5909   -2.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4619   -1.8399   -2.7638 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2924   -1.8148   -1.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2964   -0.7165   -0.9148 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2242   -0.6594    0.5645 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3267    0.3375    1.1645 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5876    1.6850    0.9429 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8313    2.9741    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9528    3.8550    1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9403    3.6419    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0602    3.7228   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2191    1.6959   -0.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7287    0.6241   -0.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0008020 (Fuscachelin B)

     RDKit          3D

135136  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0008020 (Fuscachelin B)


  Mrv1652307012119533D          

135136  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0008020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H61N15O17/c43-41(44)47-13-3-8-23(55-35(67)21-6-1-11-27(59)33(21)65)37(69)51-16-29(61)49-18-31(63)53-25(40(72)73)10-5-15-57(74)39(71)26(20-58)54-32(64)19-50-30(62)17-52-38(70)24(9-4-14-48-42(45)46)56-36(68)22-7-2-12-28(60)34(22)66/h1-2,6-7,11-12,23-26,58-60,65-66,74H,3-5,8-10,13-20H2,(H,49,61)(H,50,62)(H,51,69)(H,52,70)(H,53,63)(H,54,64)(H,55,67)(H,56,68)(H,72,73)(H4,43,44,47)(H4,45,46,48)/t23-,24-,25+,26+/m1/s1

> <INCHI_KEY>
RCJSTCNOAKCESX-XPGKHFPBSA-N

> <FORMULA>
C42H61N15O17

> <MOLECULAR_WEIGHT>
1048.038

> <EXACT_MASS>
1047.436985564

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
105.88664502958662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-{2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]acetamido}acetamido)-5-[(2S)-2-(2-{2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]acetamido}acetamido)-N,3-dihydroxypropanamido]pentanoic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-11.094619270915224

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.793277403454669

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.194791599992708

> <JCHEM_PKA_STRONGEST_BASIC>
11.055487333180542

> <JCHEM_POLAR_SURFACE_AREA>
540.5899999999999

> <JCHEM_REFRACTIVITY>
254.04120000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(2-{2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]acetamido}acetamido)-5-[(2S)-2-(2-{2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]acetamido}acetamido)-N,3-dihydroxypropanamido]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008020 (Fuscachelin B)

     RDKit          3D

135136  0  0  0  0  0  0  0  0999 V2000
   16.0399   -1.7209   -4.5808 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6730   -1.7217   -3.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7433   -1.5909   -2.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4619   -1.8399   -2.7638 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2924   -1.8148   -1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2964   -0.7165   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2242   -0.6594    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3267    0.3375    1.1645 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5876    1.6850    0.9429 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8313    2.9741    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9528    3.8550    1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9403    3.6419    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8514    5.0314   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8361    5.7467   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9291    5.1007   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0602    3.7228   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1807    3.1254   -1.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0560    3.0536   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2191    1.6959   -0.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8915    0.0296    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7287    0.6241   -0.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0292   -0.7033    1.1177 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8282   -1.4260    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600   -0.4659    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296    0.7459    1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.9669    1.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2166   -0.0942    1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.8849    1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -2.1004    2.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -0.3183    1.8653 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437   -0.9502    2.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4692   -1.0775    1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -1.7978   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -2.1498   -0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -1.1609   -1.4747 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6558   -2.9447    1.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8735   -0.0270    1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2409    0.4101    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2598   -0.0977    0.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5318   -1.4817    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4781   -1.3103   -1.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2893    0.4319   -1.1301 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -13.5342    3.3502   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1303    4.2383    2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9182    5.1993    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0063    5.2258    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.3217    4.3104   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5171    4.4785   -2.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -2.1675    3.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876   -2.5054    3.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -3.0169    3.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008020 (Fuscachelin B)

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  N   UNK     0      16.040  -1.721  -4.581  0.00  0.00           N+0
HETATM    2  C   UNK     0      15.673  -1.722  -3.213  0.00  0.00           C+0
HETATM    3  N   UNK     0      16.743  -1.591  -2.248  0.00  0.00           N+0
HETATM    4  N   UNK     0      14.462  -1.840  -2.764  0.00  0.00           N+0
HETATM    5  C   UNK     0      14.292  -1.815  -1.309  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.296  -0.717  -0.915  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.224  -0.659   0.565  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.327   0.338   1.165  0.00  0.00           C+0
HETATM    9  N   UNK     0      12.588   1.685   0.943  0.00  0.00           N+0
HETATM   10  C   UNK     0      12.831   2.974   0.735  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.953   3.855   1.182  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.940   3.642   0.075  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.851   5.031  -0.099  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.836   5.747  -0.769  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.929   5.101  -1.280  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.060   3.723  -1.129  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.181   3.125  -1.662  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.056   3.054  -0.454  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.219   1.696  -0.311  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.892   0.030   0.547  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.729   0.624  -0.594  0.00  0.00           O+0
HETATM   22  N   UNK     0      10.029  -0.703   1.118  0.00  0.00           N+0
HETATM   23  C   UNK     0       8.828  -1.426   1.356  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.660  -0.466   1.291  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.830   0.746   1.029  0.00  0.00           O+0
HETATM   26  N   UNK     0       6.380  -0.967   1.536  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.217  -0.094   1.473  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.024  -0.885   1.842  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.246  -2.100   2.142  0.00  0.00           O+0
HETATM   30  N   UNK     0       2.729  -0.318   1.865  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.544  -0.950   2.243  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.469  -1.077   1.195  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.939  -1.798  -0.024  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.090  -2.150  -0.995  0.00  0.00           C+0
HETATM   35  N   UNK     0      -0.974  -1.161  -1.475  0.00  0.00           N+0
HETATM   36  O   UNK     0      -0.508  -0.463  -2.603  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.251  -0.788  -0.984  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.865   0.118  -1.681  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.936  -1.282   0.170  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.918  -2.761   0.474  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.656  -2.945   1.725  0.00  0.00           O+0
HETATM   42  N   UNK     0      -4.385  -0.874   0.119  0.00  0.00           N+0
HETATM   43  C   UNK     0      -4.874  -0.027   1.115  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.997   0.398   1.986  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.241   0.410   1.275  0.00  0.00           C+0
HETATM   46  N   UNK     0      -7.260  -0.098   0.417  0.00  0.00           N+0
HETATM   47  C   UNK     0      -7.532  -1.482   0.331  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.785  -2.289   1.029  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.558  -2.159  -0.446  0.00  0.00           C+0
HETATM   50  N   UNK     0      -9.478  -1.310  -1.121  0.00  0.00           N+0
HETATM   51  C   UNK     0     -10.318  -0.397  -0.412  0.00  0.00           C+0
HETATM   52  O   UNK     0     -10.200  -0.330   0.842  0.00  0.00           O+0
HETATM   53  C   UNK     0     -11.289   0.432  -1.130  0.00  0.00           C+0
HETATM   54  C   UNK     0     -12.240  -0.587  -1.805  0.00  0.00           C+0
HETATM   55  C   UNK     0     -12.940  -1.497  -0.887  0.00  0.00           C+0
HETATM   56  C   UNK     0     -13.913  -0.907   0.057  0.00  0.00           C+0
HETATM   57  N   UNK     0     -14.461  -1.966   0.902  0.00  0.00           N+0
HETATM   58  C   UNK     0     -15.385  -2.723   0.471  0.00  0.00           C+0
HETATM   59  N   UNK     0     -15.927  -2.596  -0.806  0.00  0.00           N+0
HETATM   60  N   UNK     0     -15.872  -3.739   1.341  0.00  0.00           N+0
HETATM   61  N   UNK     0     -11.996   1.376  -0.308  0.00  0.00           N+0
HETATM   62  C   UNK     0     -12.796   2.380  -0.898  0.00  0.00           C+0
HETATM   63  O   UNK     0     -12.851   2.397  -2.146  0.00  0.00           O+0
HETATM   64  C   UNK     0     -13.534   3.350  -0.112  0.00  0.00           C+0
HETATM   65  C   UNK     0     -13.461   3.343   1.279  0.00  0.00           C+0
HETATM   66  C   UNK     0     -14.130   4.238   2.074  0.00  0.00           C+0
HETATM   67  C   UNK     0     -14.918   5.199   1.471  0.00  0.00           C+0
HETATM   68  C   UNK     0     -15.006   5.226   0.114  0.00  0.00           C+0
HETATM   69  O   UNK     0     -15.816   6.210  -0.445  0.00  0.00           O+0
HETATM   70  C   UNK     0     -14.322   4.310  -0.702  0.00  0.00           C+0
HETATM   71  O   UNK     0     -14.517   4.479  -2.045  0.00  0.00           O+0
HETATM   72  C   UNK     0       1.607  -2.167   3.089  0.00  0.00           C+0
HETATM   73  O   UNK     0       2.588  -2.505   3.746  0.00  0.00           O+0
HETATM   74  O   UNK     0       0.486  -3.017   3.161  0.00  0.00           O+0
HETATM   75  H   UNK     0      16.147  -0.809  -5.071  0.00  0.00           H+0
HETATM   76  H   UNK     0      16.206  -2.591  -5.105  0.00  0.00           H+0
HETATM   77  H   UNK     0      17.108  -2.436  -1.749  0.00  0.00           H+0
HETATM   78  H   UNK     0      17.146  -0.669  -2.039  0.00  0.00           H+0
HETATM   79  H   UNK     0      13.897  -2.828  -1.053  0.00  0.00           H+0
HETATM   80  H   UNK     0      15.271  -1.698  -0.853  0.00  0.00           H+0
HETATM   81  H   UNK     0      12.296  -1.162  -1.245  0.00  0.00           H+0
HETATM   82  H   UNK     0      13.527   0.166  -1.472  0.00  0.00           H+0
HETATM   83  H   UNK     0      14.282  -0.509   0.925  0.00  0.00           H+0
HETATM   84  H   UNK     0      12.996  -1.698   0.916  0.00  0.00           H+0
HETATM   85  H   UNK     0      12.102   0.094   2.217  0.00  0.00           H+0
HETATM   86  H   UNK     0      11.475   1.987   1.676  0.00  0.00           H+0
HETATM   87  H   UNK     0      13.013   5.556   0.294  0.00  0.00           H+0
HETATM   88  H   UNK     0      14.728   6.820  -0.881  0.00  0.00           H+0
HETATM   89  H   UNK     0      16.704   5.649  -1.807  0.00  0.00           H+0
HETATM   90  H   UNK     0      17.429   2.163  -1.645  0.00  0.00           H+0
HETATM   91  H   UNK     0      15.995   1.217  -0.658  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.575  -1.030   2.247  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.701  -1.963   2.288  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.676  -2.227   0.550  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.262  -1.995   1.763  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.435   0.731   2.183  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.074   0.358   0.476  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.693   0.708   1.554  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.037  -0.169   3.005  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.441  -1.565   1.646  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.206  -0.024   0.878  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.728  -1.143  -0.509  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.519  -2.714   0.315  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.558  -3.150  -0.789  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.526  -2.502  -1.972  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.246  -0.627  -3.267  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.558  -0.801   1.140  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.933  -3.151   0.789  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.463  -3.371  -0.249  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.166  -2.509   2.442  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.996  -1.216  -0.648  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.546   0.216   2.375  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.297   1.545   1.249  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.840   0.553  -0.186  0.00  0.00           H+0
HETATM  115  H   UNK     0      -9.139  -2.889   0.221  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.092  -2.829  -1.237  0.00  0.00           H+0
HETATM  117  H   UNK     0      -9.552  -1.342  -2.164  0.00  0.00           H+0
HETATM  118  H   UNK     0     -10.850   0.937  -2.039  0.00  0.00           H+0
HETATM  119  H   UNK     0     -11.586  -1.173  -2.482  0.00  0.00           H+0
HETATM  120  H   UNK     0     -12.939  -0.002  -2.469  0.00  0.00           H+0
HETATM  121  H   UNK     0     -13.485  -2.255  -1.538  0.00  0.00           H+0
HETATM  122  H   UNK     0     -12.151  -2.086  -0.314  0.00  0.00           H+0
HETATM  123  H   UNK     0     -14.776  -0.523  -0.588  0.00  0.00           H+0
HETATM  124  H   UNK     0     -13.541  -0.084   0.671  0.00  0.00           H+0
HETATM  125  H   UNK     0     -15.954  -3.465  -1.412  0.00  0.00           H+0
HETATM  126  H   UNK     0     -16.309  -1.691  -1.204  0.00  0.00           H+0
HETATM  127  H   UNK     0     -16.892  -3.928   1.427  0.00  0.00           H+0
HETATM  128  H   UNK     0     -15.230  -4.343   1.934  0.00  0.00           H+0
HETATM  129  H   UNK     0     -11.881   1.333   0.731  0.00  0.00           H+0
HETATM  130  H   UNK     0     -12.861   2.612   1.773  0.00  0.00           H+0
HETATM  131  H   UNK     0     -14.074   4.228   3.150  0.00  0.00           H+0
HETATM  132  H   UNK     0     -15.453   5.917   2.100  0.00  0.00           H+0
HETATM  133  H   UNK     0     -15.901   6.257  -1.445  0.00  0.00           H+0
HETATM  134  H   UNK     0     -14.129   3.966  -2.763  0.00  0.00           H+0
HETATM  135  H   UNK     0       0.590  -4.010   2.958  0.00  0.00           H+0
CONECT    1    2   75   76                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   77   78                                                  
CONECT    4    2    5                                                       
CONECT    5    4    6   79   80                                             
CONECT    6    5    7   81   82                                             
CONECT    7    6    8   83   84                                             
CONECT    8    7    9   20   85                                             
CONECT    9    8   10   86                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   87                                                  
CONECT   14   13   15   88                                                  
CONECT   15   14   16   89                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   90                                                       
CONECT   18   16   19   12                                                  
CONECT   19   18   91                                                       
CONECT   20    8   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   92                                                  
CONECT   23   22   24   93   94                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   95                                                  
CONECT   27   26   28   96   97                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   98                                                  
CONECT   31   30   32   72   99                                             
CONECT   32   31   33  100  101                                             
CONECT   33   32   34  102  103                                             
CONECT   34   33   35  104  105                                             
CONECT   35   34   36   37                                                  
CONECT   36   35  106                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   42  107                                             
CONECT   40   39   41  108  109                                             
CONECT   41   40  110                                                       
CONECT   42   39   43  111                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46  112  113                                             
CONECT   46   45   47  114                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50  115  116                                             
CONECT   50   49   51  117                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   61  118                                             
CONECT   54   53   55  119  120                                             
CONECT   55   54   56  121  122                                             
CONECT   56   55   57  123  124                                             
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58  125  126                                                  
CONECT   60   58  127  128                                                  
CONECT   61   53   62  129                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   70                                                  
CONECT   65   64   66  130                                                  
CONECT   66   65   67  131                                                  
CONECT   67   66   68  132                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68  133                                                       
CONECT   70   68   71   64                                                  
CONECT   71   70  134                                                       
CONECT   72   31   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72  135                                                       
CONECT   75    1                                                            
CONECT   76    1                                                            
CONECT   77    3                                                            
CONECT   78    3                                                            
CONECT   79    5                                                            
CONECT   80    5                                                            
CONECT   81    6                                                            
CONECT   82    6                                                            
CONECT   83    7                                                            
CONECT   84    7                                                            
CONECT   85    8                                                            
CONECT   86    9                                                            
CONECT   87   13                                                            
CONECT   88   14                                                            
CONECT   89   15                                                            
CONECT   90   17                                                            
CONECT   91   19                                                            
CONECT   92   22                                                            
CONECT   93   23                                                            
CONECT   94   23                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   27                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   34                                                            
CONECT  106   36                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   40                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   45                                                            
CONECT  113   45                                                            
CONECT  114   46                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   50                                                            
CONECT  118   53                                                            
CONECT  119   54                                                            
CONECT  120   54                                                            
CONECT  121   55                                                            
CONECT  122   55                                                            
CONECT  123   56                                                            
CONECT  124   56                                                            
CONECT  125   59                                                            
CONECT  126   59                                                            
CONECT  127   60                                                            
CONECT  128   60                                                            
CONECT  129   61                                                            
CONECT  130   65                                                            
CONECT  131   66                                                            
CONECT  132   67                                                            
CONECT  133   69                                                            
CONECT  134   71                                                            
CONECT  135   74                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  272    0
END
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3D PDB for NP0008020 (Fuscachelin B)

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SMILES for NP0008020 (Fuscachelin B)
[H]ON(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(=O)O[H]
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INCHI for NP0008020 (Fuscachelin B)
InChI=1S/C42H61N15O17/c43-41(44)47-13-3-8-23(55-35(67)21-6-1-11-27(59)33(21)65)37(69)51-16-29(61)49-18-31(63)53-25(40(72)73)10-5-15-57(74)39(71)26(20-58)54-32(64)19-50-30(62)17-52-38(70)24(9-4-14-48-42(45)46)56-36(68)22-7-2-12-28(60)34(22)66/h1-2,6-7,11-12,23-26,58-60,65-66,74H,3-5,8-10,13-20H2,(H,49,61)(H,50,62)(H,51,69)(H,52,70)(H,53,63)(H,54,64)(H,55,67)(H,56,68)(H,72,73)(H4,43,44,47)(H4,45,46,48)/t23-,24-,25+,26+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-2-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-5-[(2S)-2-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-N,3-dihydroxypropanamido]pentanoateGenerator
Chemical FormulaC42H61N15O17
Average Mass1048.0380 Da
Monoisotopic Mass1047.43699 Da
IUPAC Name(2S)-2-(2-{2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]acetamido}acetamido)-5-[(2S)-2-(2-{2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]acetamido}acetamido)-N,3-dihydroxypropanamido]pentanoic acid
Traditional Name(2S)-2-(2-{2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]acetamido}acetamido)-5-[(2S)-2-(2-{2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]acetamido}acetamido)-N,3-dihydroxypropanamido]pentanoic acid
CAS Registry NumberNot Available
SMILES
NC(N)=NCCC[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N(O)CCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C1=C(O)C(O)=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C42H61N15O17/c43-41(44)47-13-3-8-23(55-35(67)21-6-1-11-27(59)33(21)65)37(69)51-16-29(61)49-18-31(63)53-25(40(72)73)10-5-15-57(74)39(71)26(20-58)54-32(64)19-50-30(62)17-52-38(70)24(9-4-14-48-42(45)46)56-36(68)22-7-2-12-28(60)34(22)66/h1-2,6-7,11-12,23-26,58-60,65-66,74H,3-5,8-10,13-20H2,(H,49,61)(H,50,62)(H,51,69)(H,52,70)(H,53,63)(H,54,64)(H,55,67)(H,56,68)(H,72,73)(H4,43,44,47)(H4,45,46,48)/t23-,24-,25+,26+/m1/s1
InChI KeyRCJSTCNOAKCESX-XPGKHFPBSA-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
Thermobifida fuscaNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentOligopeptides  
Alternative Parents
Substituents
  • Alpha-oligopeptide
    • 

  • Arginine or derivatives
    • 

  • Hippuric acid or derivatives
    • 

  • N-acyl-alpha-amino acid
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • N-acyl-l-alpha-amino acid
    • 

  • Alpha-amino acid amide
    • 

  • Serine or derivatives
    • 

  • N-substituted-alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • Salicylamide
    • 

  • Salicylic acid or derivatives
    • 

  • Benzamide
    • 

  • Benzoic acid or derivatives
    • 

  • Benzoyl
    • 

  • Catechol
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Fatty acyl
    • 

  • Monocyclic benzene moiety
    • 

  • N-acyl-amine
    • 

  • Fatty amide
    • 

  • Benzenoid
    • 

  • Vinylogous acid
    • 

  • Hydroxamic acid
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Guanidine
    • 

  • Carboximidamide
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Imine
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP-1.4ALOGPS
logP-11ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.19ChemAxon
pKa (Strongest Basic)11.06ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area540.59 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity254.04 m³·mol⁻¹ChemAxon
Polarizability105.89 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA020354  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78442848  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound60166556  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References