Np mrd loader

Showing NP-Card for Dolastatin 10 (NP0003768)

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Record Information
Version2.0
Created at2020-12-09 00:55:45 UTC
Updated at2021-07-15 16:47:19 UTC
NP-MRD IDNP0003768
Secondary Accession NumbersNone
Natural Product Identification
Common NameDolastatin 10
Provided ByNPAtlasNPAtlas Logo
DescriptionDolastatin 10 belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Dolastatin 10 is found in Symploca, Symploca hydnoides and Symploca sp. VP642. Dolastatin 10 was first documented in 2001 (PMID: 11473421). Based on a literature review very few articles have been published on Dolastatin 10.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003768 (Dolastatin 10)


  Mrv1652307012117483D          

123125  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0003768 (Dolastatin 10)

     RDKit          3D

123125  0  0  0  0  0  0  0  0999 V2000
   -2.4309    5.4436   -1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698    3.9402   -1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    3.4284   -0.0529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4501    4.0263    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    1.9613   -0.0033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5485    1.0969   -0.5093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3648    0.8782    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986    0.0173   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -1.0853   -0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    0.3876   -0.2811 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    1.6469    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    1.9698   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430    0.5876   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003768 (Dolastatin 10)


  Mrv1652307012117483D          

123125  0  0  0  0            999 V2000
   -2.4309    5.4436   -1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3648    0.8782    0.3065 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.9786    2.9021    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8741    2.0114   -1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    5.7761   -2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    5.9741   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517    5.7801   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    3.5352   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4503    3.8907    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    4.3535    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    5.0200    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2716    1.5264   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    1.7179    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    0.2256    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    2.4883    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    1.6051    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609    2.2950   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044    2.6853   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.5016    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    0.5987   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -0.6050   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544   -2.2179   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -1.9324    3.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -1.7648    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.1897    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044   -3.5597    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656   -2.8388   -2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -3.9833   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730   -2.2971   -2.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803   -0.8780   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1646   -2.1361    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999   -2.7113   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2655   -0.9991   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2603    0.1959   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4561    0.2314   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0970   -1.5707    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5028   -3.4602    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -3.4438    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    2.6831    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1518    3.0729    2.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8301    1.4615    2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9402    0.4665   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003768

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])N(C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])[C@]([H])(C1=NC([H])=C([H])S1)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1

> <INCHI_KEY>
OFDNQWIFNXBECV-VFSYNPLYSA-N

> <FORMULA>
C42H68N6O6S

> <MOLECULAR_WEIGHT>
785.1

> <EXACT_MASS>
784.492105108

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
89.14806296761998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
5.067228847333336

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.921914892969255

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.302499499495731

> <JCHEM_PKA_STRONGEST_BASIC>
8.031470747479366

> <JCHEM_POLAR_SURFACE_AREA>
133.41

> <JCHEM_REFRACTIVITY>
216.86270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003768 (Dolastatin 10)

     RDKit          3D

123125  0  0  0  0  0  0  0  0999 V2000
   -2.4309    5.4436   -1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698    3.9402   -1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    3.4284   -0.0529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4501    4.0263    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    1.9613   -0.0033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5485    1.0969   -0.5093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3648    0.8782    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986    0.0173   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -1.0853   -0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    0.3876   -0.2811 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    1.6469    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    1.9698   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430    0.5876   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -0.3386   -0.7517 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4074   -1.6369   -0.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5923   -1.4574    1.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -2.0746    2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -2.5364   -0.4981 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3785   -2.9372   -1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484   -2.3091   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   -2.9558    0.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8428   -1.4472   -0.5875 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1679   -1.3416    0.0130 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2513   -1.7093   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5994   -1.6213   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4988   -0.6097   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7558   -0.5835    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1179   -1.6152    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2341   -2.6380    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0129   -2.6412    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4055   -0.0184    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3823    0.8469    0.5481 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3854    1.9470    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3204    2.1895    2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3676    0.7940    1.7982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555   -0.1450   -0.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -0.3675   -2.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    1.5645    1.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747    1.6208    2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003768 (Dolastatin 10)

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      -2.431   5.444  -1.408  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.270   3.940  -1.486  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.471   3.428  -0.053  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.450   4.026   0.863  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.655   1.961  -0.003  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.549   1.097  -0.509  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.365   0.878   0.307  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.699   0.017  -0.279  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.400  -1.085  -0.800  0.00  0.00           O+0
HETATM   10  N   UNK     0       2.070   0.388  -0.281  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.534   1.647   0.248  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.733   1.970  -0.678  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.343   0.588  -0.805  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.212  -0.339  -0.752  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.407  -1.637  -0.030  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.592  -1.457   1.342  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.588  -2.075   2.074  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.497  -2.536  -0.498  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.378  -2.937  -1.965  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.848  -2.309  -0.046  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.246  -2.956   0.988  0.00  0.00           O+0
HETATM   22  N   UNK     0       6.843  -1.447  -0.588  0.00  0.00           N+0
HETATM   23  C   UNK     0       8.168  -1.342   0.013  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.251  -1.709  -0.919  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.599  -1.621  -0.339  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.499  -0.610  -0.536  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.756  -0.584   0.083  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.118  -1.615   0.931  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.234  -2.638   1.143  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.013  -2.641   0.528  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.406  -0.018   0.644  0.00  0.00           C+0
HETATM   32  N   UNK     0       9.382   0.847   0.548  0.00  0.00           N+0
HETATM   33  C   UNK     0       9.385   1.947   1.216  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.320   2.189   2.041  0.00  0.00           C+0
HETATM   35  S   UNK     0       7.368   0.794   1.798  0.00  0.00           S+0
HETATM   36  O   UNK     0      -2.155  -0.145  -0.807  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.277  -0.368  -2.156  0.00  0.00           C+0
HETATM   38  N   UNK     0      -3.355   1.565   1.165  0.00  0.00           N+0
HETATM   39  C   UNK     0      -2.875   1.621   2.534  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.702   1.068   1.023  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.281   0.666   2.100  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.468   0.975  -0.209  0.00  0.00           C+0
HETATM   43  N   UNK     0      -6.687   0.175   0.095  0.00  0.00           N+0
HETATM   44  C   UNK     0      -6.909  -1.069  -0.544  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.041  -1.465  -1.369  0.00  0.00           O+0
HETATM   46  C   UNK     0      -8.122  -1.818  -0.212  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.425  -1.810   1.275  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.325  -2.417   2.110  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.754  -2.498   1.557  0.00  0.00           C+0
HETATM   50  N   UNK     0      -8.239  -3.104  -0.811  0.00  0.00           N+0
HETATM   51  C   UNK     0      -7.245  -4.065  -0.461  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.318  -2.982  -2.247  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.033   2.278  -0.723  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.979   2.902   0.309  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.874   2.011  -1.978  0.00  0.00           C+0
HETATM   56  H   UNK     0      -3.173   5.776  -2.170  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.485   5.974  -1.638  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.852   5.780  -0.422  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.092   3.535  -2.070  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.269   3.695  -1.884  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.450   3.891   0.249  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.524   4.354   0.293  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.801   5.020   1.290  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.189   3.441   1.752  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.439   1.776  -0.857  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.272   1.526  -1.506  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.127   1.718   0.781  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.681   0.226   1.212  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.843   2.488   0.113  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.864   1.605   1.283  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.361   2.295  -1.675  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.404   2.685  -0.209  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.022   0.502   0.073  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.898   0.599  -1.770  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.957  -0.605  -1.833  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.454  -2.218  -0.141  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.735  -1.932   3.173  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.564  -1.765   1.808  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.599  -3.190   1.933  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.204  -3.560   0.012  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.366  -2.839  -2.354  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.710  -3.983  -2.143  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.073  -2.297  -2.584  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.680  -0.878  -1.431  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.165  -2.136   0.834  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.100  -2.711  -1.402  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.265  -0.999  -1.807  0.00  0.00           H+0
HETATM   88  H   UNK     0      11.260   0.196  -1.212  0.00  0.00           H+0
HETATM   89  H   UNK     0      13.456   0.231  -0.091  0.00  0.00           H+0
HETATM   90  H   UNK     0      14.097  -1.571   1.397  0.00  0.00           H+0
HETATM   91  H   UNK     0      12.503  -3.460   1.809  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.291  -3.444   0.683  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.224   2.683   1.139  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.152   3.073   2.685  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.917   0.450  -2.588  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.363  -0.515  -2.723  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.878  -1.305  -2.270  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.129   2.658   2.911  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.830   1.462   2.707  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.515   0.964   3.189  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.940   0.467  -1.026  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.303   0.618   0.786  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.975  -1.206  -0.661  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.569  -0.760   1.642  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.148  -1.819   3.029  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.406  -2.647   1.573  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.721  -3.399   2.502  0.00  0.00           H+0
HETATM  108  H   UNK     0     -10.445  -2.189   0.773  0.00  0.00           H+0
HETATM  109  H   UNK     0     -10.063  -2.172   2.561  0.00  0.00           H+0
HETATM  110  H   UNK     0      -9.636  -3.602   1.588  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.200  -3.659  -0.592  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.396  -4.604   0.478  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.296  -4.868  -1.258  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.989  -3.793  -2.603  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.775  -2.001  -2.481  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.311  -3.028  -2.674  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.309   3.050  -0.989  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.484   2.807   1.291  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.031   3.983   0.060  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.995   2.479   0.246  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.827   1.530  -1.725  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.267   1.469  -2.712  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.067   3.027  -2.423  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4    5   61                                             
CONECT    4    3   62   63   64                                             
CONECT    5    3    6   38   65                                             
CONECT    6    5    7   36   66                                             
CONECT    7    6    8   67   68                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12   69   70                                             
CONECT   12   11   13   71   72                                             
CONECT   13   12   14   73   74                                             
CONECT   14   13   15   10   75                                             
CONECT   15   14   16   18   76                                             
CONECT   16   15   17                                                       
CONECT   17   16   77   78   79                                             
CONECT   18   15   19   20   80                                             
CONECT   19   18   81   82   83                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   84                                                  
CONECT   23   22   24   31   85                                             
CONECT   24   23   25   86   87                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27   88                                                  
CONECT   27   26   28   89                                                  
CONECT   28   27   29   90                                                  
CONECT   29   28   30   91                                                  
CONECT   30   29   25   92                                                  
CONECT   31   23   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   93                                                  
CONECT   34   33   35   94                                                  
CONECT   35   34   31                                                       
CONECT   36    6   37                                                       
CONECT   37   36   95   96   97                                             
CONECT   38    5   39   40                                                  
CONECT   39   38   98   99  100                                             
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   53  101                                             
CONECT   43   42   44  102                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50  103                                             
CONECT   47   46   48   49  104                                             
CONECT   48   47  105  106  107                                             
CONECT   49   47  108  109  110                                             
CONECT   50   46   51   52                                                  
CONECT   51   50  111  112  113                                             
CONECT   52   50  114  115  116                                             
CONECT   53   42   54   55  117                                             
CONECT   54   53  118  119  120                                             
CONECT   55   53  121  122  123                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    7                                                            
CONECT   69   11                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   15                                                            
CONECT   77   17                                                            
CONECT   78   17                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   19                                                            
CONECT   83   19                                                            
CONECT   84   22                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   24                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   39                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   46                                                            
CONECT  104   47                                                            
CONECT  105   48                                                            
CONECT  106   48                                                            
CONECT  107   48                                                            
CONECT  108   49                                                            
CONECT  109   49                                                            
CONECT  110   49                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
CONECT  117   53                                                            
CONECT  118   54                                                            
CONECT  119   54                                                            
CONECT  120   54                                                            
CONECT  121   55                                                            
CONECT  122   55                                                            
CONECT  123   55                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  250    0
END
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3D PDB for NP0003768 (Dolastatin 10)

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SMILES for NP0003768 (Dolastatin 10)
[H]N(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])N(C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])[C@]([H])(C1=NC([H])=C([H])S1)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
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INCHI for NP0003768 (Dolastatin 10)
InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
Dolastatin 10ChEMBL
Dolostatin 10ChEMBL
deo-Dola 10MeSH
deo-Dolastatin 10MeSH
Isodolastatin 10MeSH
(2S)-2-(Dimethylamino)-N-[(1S)-1-{[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylbutanimidateGenerator
Chemical FormulaC42H68N6O6S
Average Mass785.1000 Da
Monoisotopic Mass784.49211 Da
IUPAC Name(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
Traditional Name(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C1=NC=CS1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChI Identifier
InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1
InChI KeyOFDNQWIFNXBECV-VFSYNPLYSA-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
SymplocaNPAtlas
Symploca hydnoidesLOTUS Database
Symploca sp. VP642-
Species Where Detected
Species NameSourceReference
Dolabella auriculariaKNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassPeptidomimetics  
Sub ClassHybrid peptides  
Direct ParentHybrid peptides  
Alternative Parents
Substituents
  • Hybrid peptide
    • 

  • Alpha-dipeptide
    • 

  • Valine or derivatives
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • Alpha-amino acid or derivatives
    • 

  • Amphetamine or derivatives
    • 

  • N-acylpyrrolidine
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty amide
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • N-acyl-amine
    • 

  • Thiazole
    • 

  • Tertiary carboxylic acid amide
    • 

  • Heteroaromatic compound
    • 

  • Azole
    • 

  • Pyrrolidine
    • 

  • Amino acid or derivatives
    • 

  • Carboxamide group
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Secondary carboxylic acid amide
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Amine
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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
logP4.81ALOGPS
logP5.07ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)12.3ChemAxon
pKa (Strongest Basic)8.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area133.41 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity216.86 m³·mol⁻¹ChemAxon
Polarizability89.15 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA027334  
HMDB IDNot Available
DrugBank IDDB12730  
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00044726  
Chemspider ID7986684  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Luesch H, Moore RE, Paul VJ, Mooberry SL, Corbett TH: Isolation of dolastatin 10 from the marine cyanobacterium Symploca species VP642 and total stereochemistry and biological evaluation of its analogue symplostatin 1. J Nat Prod. 2001 Jul;64(7):907-10. doi: 10.1021/np010049y. [PubMed:11473421  ]