Np mrd loader

Showing NP-Card for Tubulysin B (NP0003537)

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Record Information
Version1.0
Created at2020-12-09 00:45:45 UTC
Updated at2021-07-15 16:46:40 UTC
NP-MRD IDNP0003537
Secondary Accession NumbersNone
Natural Product Identification
Common NameTubulysin B
Provided ByNPAtlasNPAtlas Logo
Description Tubulysin B is found in Archangium gephyra and Archangium gephyra Ar 315. It was first documented in 2000 (PMID: 11099220). Based on a literature review very few articles have been published on 4-[({2-[1-(acetyloxy)-3-{N-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-4-methylpentyl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003537 (Tubulysin B)


  Mrv1652307012117103D          

121123  0  0  0  0            999 V2000
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   -3.4007    4.5562    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6463    3.0895   -1.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.1389   -1.5507   -1.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0003537 (Tubulysin B)

     RDKit          3D

121123  0  0  0  0  0  0  0  0999 V2000
   -4.1869    6.8603   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    6.7880   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    5.9703    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    4.5562    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246    3.8833    2.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901    3.9115   -0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463    3.0895   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384    1.8406   -1.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    0.6594   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -0.3806   -0.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    0.3596   -0.2717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8954   -1.1416    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5872   -1.9784   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1389   -1.5507   -1.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003537 (Tubulysin B)


  Mrv1652307012117103D          

121123  0  0  0  0            999 V2000
   -4.1869    6.8603   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6463    3.0895   -1.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7654   -1.7487   -0.0650 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955    1.3682   -2.7520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2854   -0.0652   -3.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    2.0955   -3.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    6.2420   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389    7.9014   -1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489    6.5314   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0808    6.4322   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050    5.9819    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    6.4564    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667    3.5593   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    2.8103   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4481    0.5116   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4429   -1.5187    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917   -3.7265   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -3.9302   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5292   -4.1865   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -6.2652   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0315   -6.1463   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184   -6.0640    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -6.8472    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   -4.9259    1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6030   -4.7842    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9451   -4.3253    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762   -3.0713    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035    2.1519    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855   -0.0199    2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    0.1641    2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481    1.5310    2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067    1.6581    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2968    1.5663    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5445   -0.2060    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9584   -0.6325   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0881   -1.1803    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    3.1411   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    2.3986   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    2.9840    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    0.5471    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    1.3859    4.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    2.3243    3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    3.0191    4.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546   -0.0738   -2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803   -1.9632    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176    0.1636    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7030    0.9362   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028   -1.7283    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953   -1.6342    4.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5421    1.7005    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8345    1.6489    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1526   -1.3382   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -2.7884   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3909   -2.9246   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0617   -0.3105   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9849   -1.2340   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2613   -1.4811   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0558   -3.8121   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -2.9576   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58121  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003537

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(N([H])C(=O)C1=C([H])SC(=N1)[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H63N5O10S/c1-9-13-36(50)56-24-47(41(53)37(26(5)10-2)45-39(52)33-14-11-12-19-46(33)8)34(25(3)4)22-35(57-28(7)48)40-44-32(23-58-40)38(51)43-30(20-27(6)42(54)55)21-29-15-17-31(49)18-16-29/h15-18,23,25-27,30,33-35,37,49H,9-14,19-22,24H2,1-8H3,(H,43,51)(H,45,52)(H,54,55)/t26-,27+,30+,33-,34+,35+,37+/m1/s1

> <INCHI_KEY>
HWCIETDQUHYHGQ-UHFFFAOYSA-N

> <FORMULA>
C42H63N5O10S

> <MOLECULAR_WEIGHT>
830.05

> <EXACT_MASS>
829.429564423

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
90.50883539869298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-({2-[(1S)-1-(acetyloxy)-3-[(2S,3R)-N-[(butanoyloxy)methyl]-3-methyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-5-(4-hydroxyphenyl)-2-methylpentanoic acid

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.065845059430499

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.505104861420286

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6915253276232196

> <JCHEM_PKA_STRONGEST_BASIC>
7.083800271370617

> <JCHEM_POLAR_SURFACE_AREA>
204.76999999999998

> <JCHEM_REFRACTIVITY>
217.30300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-({2-[(1S)-1-(acetyloxy)-3-[(2S,3R)-N-[(butanoyloxy)methyl]-3-methyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-5-(4-hydroxyphenyl)-2-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003537 (Tubulysin B)

     RDKit          3D

121123  0  0  0  0  0  0  0  0999 V2000
   -4.1869    6.8603   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    6.7880   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    5.9703    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    4.5562    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246    3.8833    2.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901    3.9115   -0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463    3.0895   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384    1.8406   -1.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    0.6594   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -0.3806   -0.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    0.3596   -0.2717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8954   -1.1416    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5872   -1.9784   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1389   -1.5507   -1.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6233   -3.4352   -0.5164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9604   -4.2838   -1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361   -5.7232   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7568   -5.9756    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -4.7232    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0333   -3.6777    0.7666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065   -3.9758    1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4183    1.0307    0.9006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7595    0.6755    2.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9028    0.9890    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6054   -0.3128    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.9941   -1.4588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4523    2.0539   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    0.9844    0.5825 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8094    1.6021    1.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    1.5163    2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    2.1161    3.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    0.8966    3.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.0684   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    0.2481   -0.6643 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -0.7274   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -0.3218   -1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.2733   -2.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943   -0.6905   -1.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998   -1.0736   -0.5682 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6835   -0.0734    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8086   -0.0593    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -0.9607    2.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   -0.9047    3.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8133    0.0726    3.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7635    0.0971    4.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7650    0.9529    2.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7827    0.8947    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1269   -1.8685   -1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003537 (Tubulysin 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      -4.187   6.860  -0.773  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.878   6.788  -0.029  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.980   5.970   1.218  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.401   4.556   0.972  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.725   3.883   2.026  0.00  0.00           O+0
HETATM    6  O   UNK     0      -3.490   3.912  -0.129  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.646   3.090  -1.131  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.838   1.841  -1.050  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.416   0.659  -0.590  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.644  -0.381  -0.416  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.819   0.360  -0.272  0.00  0.00           C+0
HETATM   12  N   UNK     0      -4.895  -1.142   0.002  0.00  0.00           N+0
HETATM   13  C   UNK     0      -5.587  -1.978  -0.898  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.139  -1.551  -1.947  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.623  -3.435  -0.516  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.960  -4.284  -1.577  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.036  -5.723  -1.171  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.757  -5.976   0.281  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.052  -4.723   0.802  0.00  0.00           C+0
HETATM   20  N   UNK     0      -5.033  -3.678   0.767  0.00  0.00           N+0
HETATM   21  C   UNK     0      -6.006  -3.976   1.809  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.418   1.031   0.901  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.760   0.676   2.212  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.903   0.989   0.908  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.605  -0.313   0.905  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.429   1.994  -1.459  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.452   2.054  -0.370  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.180   0.984   0.583  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.809   1.602   1.510  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.687   1.516   2.860  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.662   2.116   3.788  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.313   0.897   3.356  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.764  -0.068  -0.038  0.00  0.00           C+0
HETATM   34  N   UNK     0       1.903   0.248  -0.664  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.641  -0.727  -1.087  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.971  -0.322  -1.843  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.636   0.273  -2.848  0.00  0.00           O+0
HETATM   38  N   UNK     0       5.094  -0.691  -1.218  0.00  0.00           N+0
HETATM   39  C   UNK     0       6.300  -1.074  -0.568  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.684  -0.073   0.414  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.809  -0.059   1.289  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.859  -0.961   2.355  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.822  -0.905   3.291  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.813   0.073   3.218  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.764   0.097   4.187  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.765   0.953   2.177  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.783   0.895   1.224  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.127  -1.869  -1.460  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.462  -2.393  -1.171  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.495  -1.283  -1.050  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.967  -3.422  -2.079  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.392  -3.826  -3.075  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.224  -3.991  -1.769  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.282  -1.988  -0.903  0.00  0.00           C+0
HETATM   55  S   UNK     0       0.765  -1.749  -0.065  0.00  0.00           S+0
HETATM   56  C   UNK     0      -1.095   1.368  -2.752  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.285  -0.065  -3.002  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.911   2.095  -3.851  0.00  0.00           C+0
HETATM   59  H   UNK     0      -4.170   6.242  -1.700  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.439   7.901  -1.131  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.049   6.531  -0.157  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.645   7.846   0.307  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.081   6.432  -0.705  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.005   5.982   1.801  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.723   6.456   1.882  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.267   3.559  -2.091  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.708   2.810  -1.325  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.448   0.512  -1.148  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.443  -1.519   0.835  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.692  -3.727  -0.511  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.894  -3.930  -1.658  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.529  -4.186  -2.520  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.244  -6.265  -1.739  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.032  -6.146  -1.479  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.718  -6.064   0.874  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.126  -6.847   0.490  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.783  -4.926   1.841  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.141  -4.526   0.188  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.603  -4.784   2.494  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.945  -4.325   1.393  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.076  -3.071   2.452  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.204   2.152   0.784  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.486  -0.020   2.725  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.801   0.164   2.115  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.648   1.531   2.888  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.307   1.658   1.756  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.297   1.566   0.002  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.544  -0.206   1.548  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.958  -0.633  -0.124  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.088  -1.180   1.343  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.430   3.141  -1.799  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.577   2.399  -0.745  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.723   2.984   0.263  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.869   0.547   1.231  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.940   1.386   4.606  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.639   2.324   3.251  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.280   3.019   4.289  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.855  -0.074  -2.168  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.880  -1.963   0.169  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.718   0.164   1.074  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.703   0.936  -0.155  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.103  -1.728   2.406  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.795  -1.634   4.098  0.00  0.00           H+0
HETATM  104  H   UNK     0      11.535   0.721   4.285  0.00  0.00           H+0
HETATM  105  H   UNK     0      10.542   1.700   2.128  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.835   1.649   0.427  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.153  -1.338  -2.485  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.470  -2.788  -1.748  0.00  0.00           H+0
HETATM  109  H   UNK     0       8.391  -2.925  -0.153  0.00  0.00           H+0
HETATM  110  H   UNK     0       9.062  -0.311  -1.328  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.985  -1.234  -0.067  0.00  0.00           H+0
HETATM  112  H   UNK     0      10.261  -1.481  -1.878  0.00  0.00           H+0
HETATM  113  H   UNK     0      11.056  -3.812  -2.270  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.739  -2.958  -1.174  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.027   1.706  -2.994  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.985  -0.219  -4.108  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.821  -0.802  -2.382  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.379  -0.334  -3.081  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.638   3.165  -3.805  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.572   1.718  -4.845  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.993   1.897  -3.753  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   62   63                                             
CONECT    3    2    4   64   65                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   66   67                                             
CONECT    8    7    9   26                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   22   68                                             
CONECT   12   11   13   69                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20   70                                             
CONECT   16   15   17   71   72                                             
CONECT   17   16   18   73   74                                             
CONECT   18   17   19   75   76                                             
CONECT   19   18   20   77   78                                             
CONECT   20   19   21   15                                                  
CONECT   21   20   79   80   81                                             
CONECT   22   11   23   24   82                                             
CONECT   23   22   83   84   85                                             
CONECT   24   22   25   86   87                                             
CONECT   25   24   88   89   90                                             
CONECT   26    8   27   56   91                                             
CONECT   27   26   28   92   93                                             
CONECT   28   27   29   33   94                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   95   96   97                                             
CONECT   32   30                                                            
CONECT   33   28   34   55                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   54                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   98                                                  
CONECT   39   38   40   48   99                                             
CONECT   40   39   41  100  101                                             
CONECT   41   40   42   47                                                  
CONECT   42   41   43  102                                                  
CONECT   43   42   44  103                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44  104                                                       
CONECT   46   44   47  105                                                  
CONECT   47   46   41  106                                                  
CONECT   48   39   49  107  108                                             
CONECT   49   48   50   51  109                                             
CONECT   50   49  110  111  112                                             
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51  113                                                       
CONECT   54   35   55  114                                                  
CONECT   55   54   33                                                       
CONECT   56   26   57   58  115                                             
CONECT   57   56  116  117  118                                             
CONECT   58   56  119  120  121                                             
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    3                                                            
CONECT   66    7                                                            
CONECT   67    7                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   16                                                            
CONECT   73   17                                                            
CONECT   74   17                                                            
CONECT   75   18                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   19                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   23                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   27                                                            
CONECT   94   28                                                            
CONECT   95   31                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   40                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   47                                                            
CONECT  107   48                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
CONECT  111   50                                                            
CONECT  112   50                                                            
CONECT  113   53                                                            
CONECT  114   54                                                            
CONECT  115   56                                                            
CONECT  116   57                                                            
CONECT  117   57                                                            
CONECT  118   57                                                            
CONECT  119   58                                                            
CONECT  120   58                                                            
CONECT  121   58                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  246    0
END
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3D PDB for NP0003537 (Tubulysin B)

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SMILES for NP0003537 (Tubulysin B)
[H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(N([H])C(=O)C1=C([H])SC(=N1)[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
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INCHI for NP0003537 (Tubulysin B)
InChI=1S/C42H63N5O10S/c1-9-13-36(50)56-24-47(41(53)37(26(5)10-2)45-39(52)33-14-11-12-19-46(33)8)34(25(3)4)22-35(57-28(7)48)40-44-32(23-58-40)38(51)43-30(20-27(6)42(54)55)21-29-15-17-31(49)18-16-29/h15-18,23,25-27,30,33-35,37,49H,9-14,19-22,24H2,1-8H3,(H,43,51)(H,45,52)(H,54,55)/t26-,27+,30+,33-,34+,35+,37+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
4-[({2-[1-(acetyloxy)-3-{n-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-4-methylpentyl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-5-(4-hydroxyphenyl)-2-methylpentanoateGenerator
Chemical FormulaC42H63N5O10S
Average Mass830.0500 Da
Monoisotopic Mass829.42956 Da
IUPAC Name(2S)-4-({2-[(1S)-1-(acetyloxy)-3-[(2S,3R)-N-[(butanoyloxy)methyl]-3-methyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-5-(4-hydroxyphenyl)-2-methylpentanoic acid
Traditional Name(2S)-4-({2-[(1S)-1-(acetyloxy)-3-[(2S,3R)-N-[(butanoyloxy)methyl]-3-methyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-5-(4-hydroxyphenyl)-2-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CCCC(=O)OCN(C(CC(OC(C)=O)C1=NC(=CS1)C(=O)NC(CC(C)C(O)=O)CC1=CC=C(O)C=C1)C(C)C)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC
InChI Identifier
InChI=1S/C42H63N5O10S/c1-9-13-36(50)56-24-47(41(53)37(26(5)10-2)45-39(52)33-14-11-12-19-46(33)8)34(25(3)4)22-35(57-28(7)48)40-44-32(23-58-40)38(51)43-30(20-27(6)42(54)55)21-29-15-17-31(49)18-16-29/h15-18,23,25-27,30,33-35,37,49H,9-14,19-22,24H2,1-8H3,(H,43,51)(H,45,52)(H,54,55)
InChI KeyHWCIETDQUHYHGQ-UHFFFAOYSA-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
Archangium gephyraNPAtlas
Archangium gephyra Ar 315Plant
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
logP4.16ALOGPS
logP3.07ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)3.69ChemAxon
pKa (Strongest Basic)7.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area204.77 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity217.3 m³·mol⁻¹ChemAxon
Polarizability90.51 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA019305  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8094591  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9918949  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Sasse F, Steinmetz H, Heil J, Hofle G, Reichenbach H: Tubulysins, new cytostatic peptides from myxobacteria acting on microtubuli. Production, isolation, physico-chemical and biological properties. J Antibiot (Tokyo). 2000 Sep;53(9):879-85. doi: 10.7164/antibiotics.53.879. [PubMed:11099220  ]