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Showing NP-Card for Bonnevillamide B (NP0016742)

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Record Information
Version2.0
Created at2021-01-06 01:38:28 UTC
Updated at2021-07-15 17:23:33 UTC
NP-MRD IDNP0016742
Secondary Accession NumbersNone
Natural Product Identification
Common NameBonnevillamide B
Provided ByNPAtlasNPAtlas Logo
Description Bonnevillamide B is found in Streptomyces. Bonnevillamide B was first documented in 2017 (PMID: 28672784). Based on a literature review very few articles have been published on (2S)-1-[(2S)-2-[(2S)-2-({[(2S,4S,5R)-1-[(2S)-2-{[(2S,3R)-2-{[(2Z)-3-(3,5-dichloro-4-methoxyphenyl)-1,2-dihydroxyprop-2-en-1-ylidene]amino}-1,3-dihydroxybutylidene]amino}-4-methylpentanoyl]-4-hydroxy-5-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-N-hydroxy-4-methylpentanamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0016742 (Bonnevillamide B)


  Mrv1652307042107233D          

125127  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0016742 (Bonnevillamide B)

     RDKit          3D

125127  0  0  0  0  0  0  0  0999 V2000
   15.0419   -2.6358   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7824   -1.2682   -0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563   -0.8693   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4969   -0.9526   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580   -1.5793   -2.7206 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1858   -0.5528   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8025   -0.0643    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4028    0.2987    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287    0.0777    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0016742 (Bonnevillamide B)


  Mrv1652307042107233D          

125127  0  0  0  0            999 V2000
   15.0419   -2.6358   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4969   -0.9526   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1858   -0.5528   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8025   -0.0643    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4429   -0.3332    2.0993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9338   -1.6528    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8682   -1.6539    0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3369   -2.8180    2.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9033    1.0820   -2.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1715    1.8418   -2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0282    1.1949   -3.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    0.2658   -3.9248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0200   -1.2098   -3.9392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1853   -1.9674   -3.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -1.4598   -2.8049 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2894   -1.9041   -3.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    2.7705    0.7717 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6504    3.7205    1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    3.0996   -0.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7683    0.0169    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0914   -0.3796    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2606   -0.2542    2.3532 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.4229   -3.3018   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0988   -2.8155   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7725   -2.8273    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4579   -0.6328   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8406    0.7833   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8072   -1.4759    2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8996    1.2743   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    1.0844    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    0.9101    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -0.9567   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986   -2.3820   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -1.3221    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582   -1.7418    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534   -2.8595    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -4.2630   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463   -2.7903   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -4.4149    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -3.1361    2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -3.7824    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    1.6672   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958    2.1113   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -0.4545   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -0.2774    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340   -0.0573    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    1.2528    2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    2.9545    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    1.7205    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    3.1698    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6785    2.2568    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    3.5799    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889    2.9646    3.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8584    2.6171   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5722    2.0557    2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0896    0.3252    2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9553    1.7534    4.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3070    0.6265    4.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0398   -1.2473    3.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6147   -0.1073    4.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3394   -0.2263    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9114   -3.6726    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1524    0.0184   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4487    1.7144   -3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0511    2.9495   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0603   -2.4661   -4.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -2.6160   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7397    3.5901    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051    4.7487    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0472    2.2813   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5511    0.3905    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0016742

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\O[H])=C(/[H])C2=C([H])C(Cl)=C(OC([H])([H])[H])C(Cl)=C2[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H62Cl2N6O13/c1-19(2)13-27(46-38(56)33(23(8)51)47-37(55)32(53)17-24-15-25(43)35(63-9)26(44)16-24)39(57)49-22(7)31(52)18-30(49)36(54)45-28(14-20(3)4)40(58)50(62)34(21(5)6)41(59)48-12-10-11-29(48)42(60)61/h15-17,19-23,27-31,33-34,51-53,62H,10-14,18H2,1-9H3,(H,45,54)(H,46,56)(H,47,55)(H,60,61)/b32-17-/t22-,23-,27+,28+,29+,30+,31+,33+,34+/m1/s1

> <INCHI_KEY>
AVTCVNMFVPXIBY-VZWBLCLLSA-N

> <FORMULA>
C42H62Cl2N6O13

> <MOLECULAR_WEIGHT>
929.89

> <EXACT_MASS>
928.3751915

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
96.09077606203533

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-[(2S)-2-{[(2S,4S,5R)-1-[(2S)-2-[(2S,3R)-2-[(2Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-hydroxyprop-2-enamido]-3-hydroxybutanamido]-4-methylpentanoyl]-4-hydroxy-5-methylpyrrolidin-2-yl]formamido}-N-hydroxy-4-methylpentanamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.0251401133333324

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.3322518109980965

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7740368091888006

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9373428550167935

> <JCHEM_POLAR_SURFACE_AREA>
275.67999999999995

> <JCHEM_REFRACTIVITY>
230.06930000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-[(2S)-2-{[(2S,4S,5R)-1-[(2S)-2-[(2S,3R)-2-[(2Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-hydroxyprop-2-enamido]-3-hydroxybutanamido]-4-methylpentanoyl]-4-hydroxy-5-methylpyrrolidin-2-yl]formamido}-N-hydroxy-4-methylpentanamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0016742 (Bonnevillamide B)

     RDKit          3D

125127  0  0  0  0  0  0  0  0999 V2000
   15.0419   -2.6358   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7824   -1.2682   -0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563   -0.8693   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4969   -0.9526   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580   -1.5793   -2.7206 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1858   -0.5528   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8025   -0.0643    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4028    0.2987    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287    0.0777    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4740   -0.5361    2.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    0.4200    1.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772    0.1668    2.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    1.0254    0.8088 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315    1.3231    1.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3589    0.4163    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   -0.2690   -0.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    0.3474    0.2658 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -0.5400   -0.6026 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6401   -1.7064    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621   -2.4856    0.8886 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6988   -3.1463   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -3.4967    1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052    0.1952   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    1.4217   -0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -0.2446   -2.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031    0.6234   -2.4612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2851    0.2612   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -0.9447   -1.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444    1.1371   -1.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0016742 (Bonnevillamide B)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      15.042  -2.636  -0.133  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.782  -1.268  -0.412  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.456  -0.869  -0.178  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.497  -0.953  -1.152  0.00  0.00           C+0
HETATM    5 Cl   UNK     0      12.958  -1.579  -2.721  0.00  0.00          Cl+0
HETATM    6  C   UNK     0      11.186  -0.553  -0.897  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.803  -0.064   0.329  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.403   0.299   0.502  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.729   0.078   1.622  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.474  -0.536   2.645  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.327   0.420   1.819  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.777   0.167   2.937  0.00  0.00           O+0
HETATM   13  N   UNK     0       6.534   1.025   0.809  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.131   1.323   1.051  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.359   0.416   0.154  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.993  -0.269  -0.681  0.00  0.00           O+0
HETATM   17  N   UNK     0       2.941   0.347   0.266  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.135  -0.540  -0.603  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.640  -1.706   0.277  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.762  -2.486   0.889  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.699  -3.146  -0.055  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.237  -3.497   1.911  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.005   0.195  -1.168  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.900   1.422  -0.745  0.00  0.00           O+0
HETATM   25  N   UNK     0       0.041  -0.245  -2.085  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.103   0.623  -2.461  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.285   0.261  -1.664  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.343  -0.945  -1.263  0.00  0.00           O+0
HETATM   29  N   UNK     0      -3.344   1.137  -1.310  0.00  0.00           N+0
HETATM   30  C   UNK     0      -4.462   0.597  -0.516  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.026   0.438   0.928  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.594   1.644   1.653  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.407   2.377   1.084  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.660   2.636   2.001  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.678   1.335  -0.672  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.634   2.590  -0.807  0.00  0.00           O+0
HETATM   37  N   UNK     0      -6.979   0.711  -0.684  0.00  0.00           N+0
HETATM   38  O   UNK     0      -7.035  -0.614  -0.642  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.156   1.507  -0.770  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.089   1.502   0.339  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.072   2.384   0.219  0.00  0.00           O+0
HETATM   42  N   UNK     0      -9.166   0.751   1.518  0.00  0.00           N+0
HETATM   43  C   UNK     0     -10.267   1.023   2.493  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.549   0.870   3.828  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.601  -0.268   3.577  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.443  -0.333   2.099  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.934  -1.653   1.578  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.868  -1.654   0.768  0.00  0.00           O+0
HETATM   49  O   UNK     0      -8.337  -2.818   2.008  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.903   1.082  -2.020  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.172   1.842  -2.246  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.028   1.195  -3.252  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.286   0.266  -3.925  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.020  -1.210  -3.939  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.185  -1.967  -3.725  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.085  -1.460  -2.805  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.289  -1.904  -3.334  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.815   2.771   0.772  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.650   3.720   1.599  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.082   3.100  -0.565  0.00  0.00           O+0
HETATM   61  C   UNK     0      11.768   0.017   1.299  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.091  -0.380   1.062  0.00  0.00           C+0
HETATM   63 Cl   UNK     0      14.261  -0.254   2.353  0.00  0.00          Cl+0
HETATM   64  H   UNK     0      14.423  -3.302  -0.781  0.00  0.00           H+0
HETATM   65  H   UNK     0      16.099  -2.816  -0.394  0.00  0.00           H+0
HETATM   66  H   UNK     0      14.773  -2.827   0.913  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.458  -0.633  -1.699  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.841   0.783  -0.316  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.807  -1.476   2.572  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.900   1.274  -0.127  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.862   1.084   2.083  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.410   0.910   0.957  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.782  -0.957  -1.358  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.999  -2.382  -0.322  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.016  -1.322   1.102  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.358  -1.742   1.506  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.753  -2.860   0.228  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.646  -4.263  -0.018  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.546  -2.790  -1.069  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.855  -4.415   1.797  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.409  -3.136   2.934  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.190  -3.782   1.716  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.811   1.667  -2.392  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.296   2.111  -1.630  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.560  -0.455  -0.871  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.173  -0.277   0.906  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.834  -0.057   1.492  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.207   1.253   2.662  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.947   2.954   1.946  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.614   1.720   0.733  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.728   3.170   0.389  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.678   2.257   1.963  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.478   3.580   1.429  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.489   2.965   3.070  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.319  -1.009  -0.122  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.858   2.617  -0.875  0.00  0.00           H+0
HETATM   97  H   UNK     0     -10.572   2.056   2.330  0.00  0.00           H+0
HETATM   98  H   UNK     0     -11.090   0.325   2.378  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.955   1.753   4.080  0.00  0.00           H+0
HETATM  100  H   UNK     0     -10.307   0.627   4.606  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.040  -1.247   3.911  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.615  -0.107   4.088  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.339  -0.226   1.864  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.911  -3.673   1.982  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.152   0.018  -1.883  0.00  0.00           H+0
HETATM  106  H   UNK     0     -10.449   1.714  -3.334  0.00  0.00           H+0
HETATM  107  H   UNK     0     -11.034   1.469  -1.690  0.00  0.00           H+0
HETATM  108  H   UNK     0     -10.051   2.950  -2.139  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.718   1.273  -4.107  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.391   2.104  -3.255  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.439   0.272  -3.327  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.642   0.799  -4.613  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.337   0.425  -4.256  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.532  -1.510  -4.897  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.948  -2.938  -3.815  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.469  -2.302  -2.170  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.060  -2.466  -4.294  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.768  -2.616  -2.657  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.959  -1.059  -3.533  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.757   3.037   0.958  0.00  0.00           H+0
HETATM  121  H   UNK     0       6.740   3.590   1.342  0.00  0.00           H+0
HETATM  122  H   UNK     0       5.405   4.749   1.228  0.00  0.00           H+0
HETATM  123  H   UNK     0       5.514   3.619   2.681  0.00  0.00           H+0
HETATM  124  H   UNK     0       5.047   2.281  -1.134  0.00  0.00           H+0
HETATM  125  H   UNK     0      11.551   0.391   2.279  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   62                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   67                                                  
CONECT    7    6    8   61                                                  
CONECT    8    7    9   68                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   69                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   70                                                  
CONECT   14   13   15   58   71                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   72                                                  
CONECT   18   17   19   23   73                                             
CONECT   19   18   20   74   75                                             
CONECT   20   19   21   22   76                                             
CONECT   21   20   77   78   79                                             
CONECT   22   20   80   81   82                                             
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   56                                                  
CONECT   26   25   27   53   83                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   84                                                  
CONECT   30   29   31   35   85                                             
CONECT   31   30   32   86   87                                             
CONECT   32   31   33   34   88                                             
CONECT   33   32   89   90   91                                             
CONECT   34   32   92   93   94                                             
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37   95                                                       
CONECT   39   37   40   50   96                                             
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46                                                  
CONECT   43   42   44   97   98                                             
CONECT   44   43   45   99  100                                             
CONECT   45   44   46  101  102                                             
CONECT   46   45   47   42  103                                             
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47  104                                                       
CONECT   50   39   51   52  105                                             
CONECT   51   50  106  107  108                                             
CONECT   52   50  109  110  111                                             
CONECT   53   26   54  112  113                                             
CONECT   54   53   55   56  114                                             
CONECT   55   54  115                                                       
CONECT   56   54   57   25  116                                             
CONECT   57   56  117  118  119                                             
CONECT   58   14   59   60  120                                             
CONECT   59   58  121  122  123                                             
CONECT   60   58  124                                                       
CONECT   61    7   62  125                                                  
CONECT   62   61   63    3                                                  
CONECT   63   62                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    6                                                            
CONECT   68    8                                                            
CONECT   69   10                                                            
CONECT   70   13                                                            
CONECT   71   14                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   26                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   46                                                            
CONECT  104   49                                                            
CONECT  105   50                                                            
CONECT  106   51                                                            
CONECT  107   51                                                            
CONECT  108   51                                                            
CONECT  109   52                                                            
CONECT  110   52                                                            
CONECT  111   52                                                            
CONECT  112   53                                                            
CONECT  113   53                                                            
CONECT  114   54                                                            
CONECT  115   55                                                            
CONECT  116   56                                                            
CONECT  117   57                                                            
CONECT  118   57                                                            
CONECT  119   57                                                            
CONECT  120   58                                                            
CONECT  121   59                                                            
CONECT  122   59                                                            
CONECT  123   59                                                            
CONECT  124   60                                                            
CONECT  125   61                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  254    0
END
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3D PDB for NP0016742 (Bonnevillamide B)

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SMILES for NP0016742 (Bonnevillamide B)
[H]ON(C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\O[H])=C(/[H])C2=C([H])C(Cl)=C(OC([H])([H])[H])C(Cl)=C2[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0016742 (Bonnevillamide B)
InChI=1S/C42H62Cl2N6O13/c1-19(2)13-27(46-38(56)33(23(8)51)47-37(55)32(53)17-24-15-25(43)35(63-9)26(44)16-24)39(57)49-22(7)31(52)18-30(49)36(54)45-28(14-20(3)4)40(58)50(62)34(21(5)6)41(59)48-12-10-11-29(48)42(60)61/h15-17,19-23,27-31,33-34,51-53,62H,10-14,18H2,1-9H3,(H,45,54)(H,46,56)(H,47,55)(H,60,61)/b32-17-/t22-,23-,27+,28+,29+,30+,31+,33+,34+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-1-[(2S)-2-[(2S)-2-({[(2S,4S,5R)-1-[(2S)-2-{[(2S,3R)-2-{[(2Z)-3-(3,5-dichloro-4-methoxyphenyl)-1,2-dihydroxyprop-2-en-1-ylidene]amino}-1,3-dihydroxybutylidene]amino}-4-methylpentanoyl]-4-hydroxy-5-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-N-hydroxy-4-methylpentanamido]-3-methylbutanoyl]pyrrolidine-2-carboxylateGenerator
Chemical FormulaC42H62Cl2N6O13
Average Mass929.8900 Da
Monoisotopic Mass928.37519 Da
IUPAC Name(2S)-1-[(2S)-2-[(2S)-2-{[(2S,4S,5R)-1-[(2S)-2-[(2S,3R)-2-[(2Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-hydroxyprop-2-enamido]-3-hydroxybutanamido]-4-methylpentanoyl]-4-hydroxy-5-methylpyrrolidin-2-yl]formamido}-N-hydroxy-4-methylpentanamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
Traditional Name(2S)-1-[(2S)-2-[(2S)-2-{[(2S,4S,5R)-1-[(2S)-2-[(2S,3R)-2-[(2Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-hydroxyprop-2-enamido]-3-hydroxybutanamido]-4-methylpentanoyl]-4-hydroxy-5-methylpyrrolidin-2-yl]formamido}-N-hydroxy-4-methylpentanamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1=C(Cl)C=C(\C=C(/O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2[C@H](C)[C@@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N(O)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(O)=O)C=C1Cl
InChI Identifier
InChI=1S/C42H62Cl2N6O13/c1-19(2)13-27(46-38(56)33(23(8)51)47-37(55)32(53)17-24-15-25(43)35(63-9)26(44)16-24)39(57)49-22(7)31(52)18-30(49)36(54)45-28(14-20(3)4)40(58)50(62)34(21(5)6)41(59)48-12-10-11-29(48)42(60)61/h15-17,19-23,27-31,33-34,51-53,62H,10-14,18H2,1-9H3,(H,45,54)(H,46,56)(H,47,55)(H,60,61)/b32-17-/t22-,23-,27+,28+,29+,30+,31+,33+,34+/m1/s1
InChI KeyAVTCVNMFVPXIBY-VZWBLCLLSA-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
StreptomycesNPAtlas
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
logP2.72ALOGPS
logP2.03ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area275.68 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity230.07 m³·mol⁻¹ChemAxon
Polarizability96.09 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA023214  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78440600  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139590503  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wu G, Nielson JR, Peterson RT, Winter JM: Bonnevillamides, Linear Heptapeptides Isolated from a Great Salt Lake-Derived Streptomyces sp. Mar Drugs. 2017 Jun 24;15(7). pii: md15070195. doi: 10.3390/md15070195. [PubMed:28672784  ]