Np mrd loader

Showing NP-Card for Xenolindicin B (NP0012808)

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Record Information
Version2.0
Created at2021-01-05 22:22:33 UTC
Updated at2021-07-15 17:12:47 UTC
NP-MRD IDNP0012808
Secondary Accession NumbersNone
Natural Product Identification
Common NameXenolindicin B
Provided ByNPAtlasNPAtlas Logo
Description Xenolindicin B is found in Xenorhabdus sp. Based on a literature review very few articles have been published on Xenolindicin B.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0012808 (Xenolindicin B)


  Mrv1652307012122003D          

134133  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0012808 (Xenolindicin B)

     RDKit          3D

134133  0  0  0  0  0  0  0  0999 V2000
   14.6510    2.8474   -2.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3779    1.4579   -2.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0685    1.3334   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0012808 (Xenolindicin B)


  Mrv1652307012122003D          

134133  0  0  0  0            999 V2000
   14.6510    2.8474   -2.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1057   -0.2613    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    0.7339    1.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -0.6879    0.5279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -0.0225    0.8927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2970   -0.8517    1.9730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5597   -2.0938    1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    0.1107   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -0.3462   -1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005    0.7930    0.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8168    0.9514   -0.9016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2815    2.2911   -1.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0132    3.2400   -0.3774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7052    3.6858    0.9748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0028    2.7233    2.0610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5781    3.3719    3.3188 N   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8920   -0.0754   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5712   -1.1063   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1850    0.1592   -1.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3071   -0.7426   -0.9103 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1103   -0.3523    0.3360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1701   -0.4445    1.5516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9004   -0.0845    2.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2665   -0.0657    3.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2511    0.2250    2.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1785   -0.6630   -2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6404   -0.5360   -3.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5856   -0.7237   -1.9369 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4691   -0.6470   -3.1034 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9961    0.7758   -3.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6793    1.5984   -2.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8820    1.1938   -4.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6238   -1.5848   -2.8545 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.5519   -1.5187   -4.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2298   -2.9000   -2.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288    3.5761   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2856    2.7301   -3.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7230    3.0493   -2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9199    0.7560   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106    1.3498   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1770    1.4824   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8643    2.2390   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6617    0.1620    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5098   -0.7095   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3079    0.1589    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9390   -1.4393    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0475    0.2372   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6867   -1.4384   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8611   -2.3001    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2513   -0.6211    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839   -2.2142    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5669   -2.3664   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019    0.2662   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2931    0.0021   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217   -1.6841   -2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325   -1.6711   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476    0.4612   -3.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7298   -0.5241   -2.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385    1.7053   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417    1.8246   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    2.4473    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    1.6694    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797    0.8418    2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298   -0.6006    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -0.2130    3.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -0.9754    4.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -2.3153    4.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -3.7433    3.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864   -0.3328    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1547   -2.7472    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -2.9060    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -2.6384    4.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3902   -1.5002   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0175    4.2330   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1640    3.0565   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
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 63134  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012808

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H71N9O14/c1-3-4-5-6-7-8-9-10-11-12-16-32(54)44-26(17-19-30(42)52)36(58)47-28(22-31(43)53)38(60)48-29(23-50)39(61)45-25(15-13-14-21-41)35(57)46-27(18-20-33(55)56)37(59)49-34(24(2)51)40(62)63/h24-29,34,50-51H,3-23,41H2,1-2H3,(H2,42,52)(H2,43,53)(H,44,54)(H,45,61)(H,46,57)(H,47,58)(H,48,60)(H,49,59)(H,55,56)(H,62,63)/t24-,25-,26-,27+,28+,29-,34+/m1/s1

> <INCHI_KEY>
BBCODNXVGFEGDD-FGZNZHIWSA-N

> <FORMULA>
C40H71N9O14

> <MOLECULAR_WEIGHT>
902.057

> <EXACT_MASS>
901.512048002

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
96.13686167375664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(2R)-6-amino-2-[(2R)-2-[(2S)-3-carbamoyl-2-[(2R)-4-carbamoyl-2-tridecanamidobutanamido]propanamido]-3-hydroxypropanamido]hexanamido]-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-5.621195945216194

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8644973403705287

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.088216510977486

> <JCHEM_PKA_STRONGEST_BASIC>
10.177204083035592

> <JCHEM_POLAR_SURFACE_AREA>
401.85999999999996

> <JCHEM_REFRACTIVITY>
223.14400000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2R)-6-amino-2-[(2R)-2-[(2S)-3-carbamoyl-2-[(2R)-4-carbamoyl-2-tridecanamidobutanamido]propanamido]-3-hydroxypropanamido]hexanamido]-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0012808 (Xenolindicin B)

     RDKit          3D

134133  0  0  0  0  0  0  0  0999 V2000
   14.6510    2.8474   -2.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3779    1.4579   -2.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0685    1.3334   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0012808 (Xenolindicin 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  C   UNK     0      14.651   2.847  -2.799  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.378   1.458  -2.175  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.069   1.333  -0.859  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.953   0.075  -0.126  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.694  -0.439   0.404  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.538  -0.719  -0.478  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.464  -1.337   0.456  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.262  -1.654  -0.356  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.594  -0.466  -1.024  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.392  -1.015  -1.783  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.588   0.016  -2.484  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.994   1.090  -1.638  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.084   0.592  -0.582  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.916  -0.677  -0.547  0.00  0.00           O+0
HETATM   15  N   UNK     0       5.428   1.426   0.350  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.568   0.743   1.363  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.471   0.075   2.312  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.919  -0.750   3.391  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.295  -2.030   2.979  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.557  -2.761   3.928  0.00  0.00           N+0
HETATM   21  O   UNK     0       4.414  -2.471   1.816  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.419   0.134   0.772  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.406   0.037  -0.518  0.00  0.00           O+0
HETATM   24  N   UNK     0       2.271  -0.375   1.403  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.137  -0.951   0.671  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.001  -2.422   0.818  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.780  -2.946   2.159  0.00  0.00           C+0
HETATM   28  N   UNK     0       0.465  -2.263   3.336  0.00  0.00           N+0
HETATM   29  O   UNK     0       0.890  -4.226   2.276  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.106  -0.261   1.022  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.069   0.734   1.789  0.00  0.00           O+0
HETATM   32  N   UNK     0      -1.353  -0.688   0.528  0.00  0.00           N+0
HETATM   33  C   UNK     0      -2.592  -0.023   0.893  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.297  -0.852   1.973  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.560  -2.094   1.446  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.557   0.111  -0.203  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.299  -0.346  -1.324  0.00  0.00           O+0
HETATM   38  N   UNK     0      -4.801   0.793   0.111  0.00  0.00           N+0
HETATM   39  C   UNK     0      -5.817   0.951  -0.902  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.282   2.291  -1.153  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.013   3.240  -0.377  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.705   3.686   0.975  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.003   2.723   2.061  0.00  0.00           C+0
HETATM   44  N   UNK     0      -6.578   3.372   3.319  0.00  0.00           N+0
HETATM   45  C   UNK     0      -6.892  -0.075  -0.652  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.571  -1.106  -0.043  0.00  0.00           O+0
HETATM   47  N   UNK     0      -8.185   0.159  -1.095  0.00  0.00           N+0
HETATM   48  C   UNK     0      -9.307  -0.743  -0.910  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.110  -0.352   0.336  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.170  -0.445   1.552  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.900  -0.085   2.786  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.267  -0.066   3.869  0.00  0.00           O+0
HETATM   53  O   UNK     0     -11.251   0.225   2.756  0.00  0.00           O+0
HETATM   54  C   UNK     0     -10.178  -0.663  -2.084  0.00  0.00           C+0
HETATM   55  O   UNK     0      -9.640  -0.536  -3.226  0.00  0.00           O+0
HETATM   56  N   UNK     0     -11.586  -0.724  -1.937  0.00  0.00           N+0
HETATM   57  C   UNK     0     -12.469  -0.647  -3.103  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.996   0.776  -3.065  0.00  0.00           C+0
HETATM   59  O   UNK     0     -12.679   1.598  -2.184  0.00  0.00           O+0
HETATM   60  O   UNK     0     -13.882   1.194  -4.064  0.00  0.00           O+0
HETATM   61  C   UNK     0     -13.624  -1.585  -2.854  0.00  0.00           C+0
HETATM   62  C   UNK     0     -14.552  -1.519  -4.046  0.00  0.00           C+0
HETATM   63  O   UNK     0     -13.230  -2.900  -2.682  0.00  0.00           O+0
HETATM   64  H   UNK     0      14.029   3.576  -2.267  0.00  0.00           H+0
HETATM   65  H   UNK     0      14.286   2.730  -3.850  0.00  0.00           H+0
HETATM   66  H   UNK     0      15.723   3.049  -2.782  0.00  0.00           H+0
HETATM   67  H   UNK     0      14.920   0.756  -2.880  0.00  0.00           H+0
HETATM   68  H   UNK     0      13.311   1.350  -2.209  0.00  0.00           H+0
HETATM   69  H   UNK     0      16.177   1.482  -1.091  0.00  0.00           H+0
HETATM   70  H   UNK     0      14.864   2.239  -0.204  0.00  0.00           H+0
HETATM   71  H   UNK     0      15.662   0.162   0.775  0.00  0.00           H+0
HETATM   72  H   UNK     0      15.510  -0.710  -0.742  0.00  0.00           H+0
HETATM   73  H   UNK     0      13.308   0.159   1.286  0.00  0.00           H+0
HETATM   74  H   UNK     0      13.939  -1.439   0.908  0.00  0.00           H+0
HETATM   75  H   UNK     0      12.047   0.237  -0.782  0.00  0.00           H+0
HETATM   76  H   UNK     0      12.687  -1.438  -1.283  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.861  -2.300   0.851  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.251  -0.621   1.269  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.484  -2.214   0.220  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.567  -2.366  -1.164  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.202   0.266  -0.292  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.293   0.002  -1.744  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.822  -1.684  -2.588  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.832  -1.671  -1.123  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.148   0.461  -3.337  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.730  -0.524  -2.981  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.338   1.705  -2.327  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.742   1.825  -1.271  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.537   2.447   0.334  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.172   1.669   1.950  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.180   0.842   2.803  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.230  -0.601   1.763  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.108  -0.213   3.982  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.674  -0.975   4.199  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.267  -2.315   4.809  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.305  -3.743   3.738  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.186  -0.333   2.439  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.355  -0.761  -0.411  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.155  -2.747   0.160  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.906  -2.906   0.378  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.823  -2.638   4.270  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.097  -1.401   3.443  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.390  -1.500  -0.119  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.325   0.924   1.399  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.209  -0.309   2.252  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.624  -0.855   2.858  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.029  -2.774   1.925  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.865   1.144   1.063  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.358   0.544  -1.886  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.322   2.891  -1.531  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.797   2.271  -2.227  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.018   4.233  -1.012  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.164   3.057  -0.421  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.605   3.943   1.018  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.196   4.695   1.200  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.149   2.721   2.159  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.630   1.739   1.939  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.696   2.632   4.036  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.198   4.193   3.465  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.406   1.042  -1.610  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.885  -1.774  -0.719  0.00  0.00           H+0
HETATM  122  H   UNK     0     -10.530   0.666   0.258  0.00  0.00           H+0
HETATM  123  H   UNK     0     -10.925  -1.052   0.556  0.00  0.00           H+0
HETATM  124  H   UNK     0      -8.719  -1.443   1.615  0.00  0.00           H+0
HETATM  125  H   UNK     0      -8.405   0.309   1.393  0.00  0.00           H+0
HETATM  126  H   UNK     0     -11.794   0.298   3.630  0.00  0.00           H+0
HETATM  127  H   UNK     0     -12.085  -0.822  -1.030  0.00  0.00           H+0
HETATM  128  H   UNK     0     -11.927  -0.800  -4.035  0.00  0.00           H+0
HETATM  129  H   UNK     0     -13.485   1.859  -4.744  0.00  0.00           H+0
HETATM  130  H   UNK     0     -14.147  -1.297  -1.914  0.00  0.00           H+0
HETATM  131  H   UNK     0     -13.952  -1.394  -4.949  0.00  0.00           H+0
HETATM  132  H   UNK     0     -15.264  -0.676  -3.845  0.00  0.00           H+0
HETATM  133  H   UNK     0     -15.109  -2.498  -4.062  0.00  0.00           H+0
HETATM  134  H   UNK     0     -13.404  -3.462  -3.484  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3   67   68                                             
CONECT    3    2    4   69   70                                             
CONECT    4    3    5   71   72                                             
CONECT    5    4    6   73   74                                             
CONECT    6    5    7   75   76                                             
CONECT    7    6    8   77   78                                             
CONECT    8    7    9   79   80                                             
CONECT    9    8   10   81   82                                             
CONECT   10    9   11   83   84                                             
CONECT   11   10   12   85   86                                             
CONECT   12   11   13   87   88                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   89                                                  
CONECT   16   15   17   22   90                                             
CONECT   17   16   18   91   92                                             
CONECT   18   17   19   93   94                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   95   96                                                  
CONECT   21   19                                                            
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   97                                                  
CONECT   25   24   26   30   98                                             
CONECT   26   25   27   99  100                                             
CONECT   27   26   28   29                                                  
CONECT   28   27  101  102                                                  
CONECT   29   27                                                            
CONECT   30   25   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33  103                                                  
CONECT   33   32   34   36  104                                             
CONECT   34   33   35  105  106                                             
CONECT   35   34  107                                                       
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39  108                                                  
CONECT   39   38   40   45  109                                             
CONECT   40   39   41  110  111                                             
CONECT   41   40   42  112  113                                             
CONECT   42   41   43  114  115                                             
CONECT   43   42   44  116  117                                             
CONECT   44   43  118  119                                                  
CONECT   45   39   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48  120                                                  
CONECT   48   47   49   54  121                                             
CONECT   49   48   50  122  123                                             
CONECT   50   49   51  124  125                                             
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51  126                                                       
CONECT   54   48   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57  127                                                  
CONECT   57   56   58   61  128                                             
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58  129                                                       
CONECT   61   57   62   63  130                                             
CONECT   62   61  131  132  133                                             
CONECT   63   61  134                                                       
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    5                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    6                                                            
CONECT   77    7                                                            
CONECT   78    7                                                            
CONECT   79    8                                                            
CONECT   80    8                                                            
CONECT   81    9                                                            
CONECT   82    9                                                            
CONECT   83   10                                                            
CONECT   84   10                                                            
CONECT   85   11                                                            
CONECT   86   11                                                            
CONECT   87   12                                                            
CONECT   88   12                                                            
CONECT   89   15                                                            
CONECT   90   16                                                            
CONECT   91   17                                                            
CONECT   92   17                                                            
CONECT   93   18                                                            
CONECT   94   18                                                            
CONECT   95   20                                                            
CONECT   96   20                                                            
CONECT   97   24                                                            
CONECT   98   25                                                            
CONECT   99   26                                                            
CONECT  100   26                                                            
CONECT  101   28                                                            
CONECT  102   28                                                            
CONECT  103   32                                                            
CONECT  104   33                                                            
CONECT  105   34                                                            
CONECT  106   34                                                            
CONECT  107   35                                                            
CONECT  108   38                                                            
CONECT  109   39                                                            
CONECT  110   40                                                            
CONECT  111   40                                                            
CONECT  112   41                                                            
CONECT  113   41                                                            
CONECT  114   42                                                            
CONECT  115   42                                                            
CONECT  116   43                                                            
CONECT  117   43                                                            
CONECT  118   44                                                            
CONECT  119   44                                                            
CONECT  120   47                                                            
CONECT  121   48                                                            
CONECT  122   49                                                            
CONECT  123   49                                                            
CONECT  124   50                                                            
CONECT  125   50                                                            
CONECT  126   53                                                            
CONECT  127   56                                                            
CONECT  128   57                                                            
CONECT  129   60                                                            
CONECT  130   61                                                            
CONECT  131   62                                                            
CONECT  132   62                                                            
CONECT  133   62                                                            
CONECT  134   63                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  266    0
END
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3D PDB for NP0012808 (Xenolindicin B)

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SMILES for NP0012808 (Xenolindicin B)
[H]OC(=O)C([H])([H])C([H])([H])[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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C(=O)N([H])[C@]([H])(C(=O)O[H])[C@]([H])(O[H])C([H])([H])[H]
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INCHI for NP0012808 (Xenolindicin B)
InChI=1S/C40H71N9O14/c1-3-4-5-6-7-8-9-10-11-12-16-32(54)44-26(17-19-30(42)52)36(58)47-28(22-31(43)53)38(60)48-29(23-50)39(61)45-25(15-13-14-21-41)35(57)46-27(18-20-33(55)56)37(59)49-34(24(2)51)40(62)63/h24-29,34,50-51H,3-23,41H2,1-2H3,(H2,42,52)(H2,43,53)(H,44,54)(H,45,61)(H,46,57)(H,47,58)(H,48,60)(H,49,59)(H,55,56)(H,62,63)/t24-,25-,26-,27+,28+,29-,34+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(4S)-4-{[(2R)-6-amino-2-{[(2R)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-4-(C-hydroxycarbonimidoyl)-2-[(1-hydroxytridecylidene)amino]butylidene]amino}-3-(C-hydroxycarbonimidoyl)propylidene]amino}propylidene]amino}-1-hydroxyhexylidene]amino}-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]-C-hydroxycarbonimidoyl}butanoateGenerator
Chemical FormulaC40H71N9O14
Average Mass902.0570 Da
Monoisotopic Mass901.51205 Da
IUPAC Name(4S)-4-[(2R)-6-amino-2-[(2R)-2-[(2S)-3-carbamoyl-2-[(2R)-4-carbamoyl-2-tridecanamidobutanamido]propanamido]-3-hydroxypropanamido]hexanamido]-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}butanoic acid
Traditional Name(4S)-4-[(2R)-6-amino-2-[(2R)-2-[(2S)-3-carbamoyl-2-[(2R)-4-carbamoyl-2-tridecanamidobutanamido]propanamido]-3-hydroxypropanamido]hexanamido]-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}butanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
InChI Identifier
InChI=1S/C40H71N9O14/c1-3-4-5-6-7-8-9-10-11-12-16-32(54)44-26(17-19-30(42)52)36(58)47-28(22-31(43)53)38(60)48-29(23-50)39(61)45-25(15-13-14-21-41)35(57)46-27(18-20-33(55)56)37(59)49-34(24(2)51)40(62)63/h24-29,34,50-51H,3-23,41H2,1-2H3,(H2,42,52)(H2,43,53)(H,44,54)(H,45,61)(H,46,57)(H,47,58)(H,48,60)(H,49,59)(H,55,56)(H,62,63)/t24-,25-,26-,27+,28+,29-,34+/m1/s1
InChI KeyBBCODNXVGFEGDD-FGZNZHIWSA-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
Xenorhabdus sp.NPAtlas
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
logP-2.2ALOGPS
logP-5.6ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)3.09ChemAxon
pKa (Strongest Basic)10.18ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area401.86 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity223.14 m³·mol⁻¹ChemAxon
Polarizability96.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA018645  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78440469  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139588290  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References