Np mrd loader

Showing NP-Card for Tubulysin A (NP0003536)

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Record Information
Version2.0
Created at2020-12-09 00:45:41 UTC
Updated at2021-07-15 16:46:40 UTC
NP-MRD IDNP0003536
Secondary Accession NumbersNone
Natural Product Identification
Common NameTubulysin A
Provided ByNPAtlasNPAtlas Logo
Description4-[({2-[1-(Acetyloxy)-3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methyl-N-{[(3-methylbutanoyl)oxy]methyl}pentanamido)-4-methylpentyl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Tubulysin A is found in Angiococcus disciformis, Archangium gephyra and Archangium gephyra Ar 315. Tubulysin A was first documented in 2000 (PMID: 11099220). Based on a literature review very few articles have been published on 4-[({2-[1-(acetyloxy)-3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methyl-N-{[(3-methylbutanoyl)oxy]methyl}pentanamido)-4-methylpentyl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003536 (Tubulysin A)


  Mrv1652307012117093D          

124126  0  0  0  0            999 V2000
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   -5.0161    1.5759    2.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513    0.0096    0.6398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1882   -0.8740   -0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -2.2747   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872   -2.7843    0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5893    1.5929   -0.4871 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0003536 (Tubulysin A)

     RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
   -5.1370   -1.2792    3.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0590   -0.6218    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4297    0.5565    1.5675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0161    1.5759    2.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513    0.0096    0.6398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1882   -0.8740   -0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -2.2747   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872   -2.7843    0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8022   -3.1359   -1.1463 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003536 (Tubulysin A)


  Mrv1652307012117093D          

124126  0  0  0  0            999 V2000
   -5.1370   -1.2792    3.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0590   -0.6218    2.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4297    0.5565    1.5675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0161    1.5759    2.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513    0.0096    0.6398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1882   -0.8740   -0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -2.2747   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872   -2.7843    0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8022   -3.1359   -1.1463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2849   -2.9828   -0.9297 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.1087   -5.0985   -2.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159    1.0269   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3023    1.3729    0.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5104   -1.9049   -0.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -2.8649    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -4.3151    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3542   -2.7178    1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6628   -3.1999    1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3148   -3.4734    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6192   -3.9562    0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7326   -3.2923   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4404   -2.8140   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7070    0.4657    0.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1361    0.5793    0.9070 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9801    0.7233   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3076    1.9311    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2990    2.6369    1.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5467    2.3335    2.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    1.5209   -2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    1.4145   -1.8634 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    1.7322    1.4208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6550    1.0988    2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    3.2802    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6294   -1.2128    4.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464   -0.7800    3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9534   -2.3438    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4039   -1.3931    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0283   -0.2908    2.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363    1.0191    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879    1.2004    3.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9520    2.1294    2.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    2.3974    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279   -0.6664    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9013   -0.4399   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -2.8243   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5913   -2.0501   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5519   -2.9533    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8998   -4.1048   -2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1244   -3.9323   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5589   -6.1954   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4549   -5.8063   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9127   -6.3017   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5494   -4.7673    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -4.3383   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217   -5.3377   -2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808   -5.9955   -2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454    2.6733   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055    2.4816   -2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    7.1688   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    6.1401    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    5.9221   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506    7.4952   -2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647    6.0052   -3.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    7.5181   -3.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706    7.8215    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    8.8013   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9473    8.2404   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    2.0231   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190   -0.0765   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   -0.7990   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -0.4465    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -4.7635    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -4.8414    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -4.3851   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -0.7419    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359   -0.3868   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8675   -2.5143    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1318   -3.3454    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1475   -4.1742   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9436   -2.6596   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6260    0.0816   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0302    0.4382   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    1.8046   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3727    2.0499    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    2.1707   -2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003536

> <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])(C([H])([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/C43H65N5O10S/c1-10-27(6)38(46-40(53)34-13-11-12-18-47(34)9)42(54)48(24-57-37(51)19-25(2)3)35(26(4)5)22-36(58-29(8)49)41-45-33(23-59-41)39(52)44-31(20-28(7)43(55)56)21-30-14-16-32(50)17-15-30/h14-17,23,25-28,31,34-36,38,50H,10-13,18-22,24H2,1-9H3,(H,44,52)(H,46,53)(H,55,56)/t27-,28-,31+,34+,35-,36-,38-/m1/s1

> <INCHI_KEY>
IBEDDHUHZBDXGB-UHFFFAOYSA-N

> <FORMULA>
C43H65N5O10S

> <MOLECULAR_WEIGHT>
844.08

> <EXACT_MASS>
843.445214487

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
93.62917912172539

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.352864155193726

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.50516809477003

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6915253279723856

> <JCHEM_PKA_STRONGEST_BASIC>
7.083801132363559

> <JCHEM_POLAR_SURFACE_AREA>
204.77

> <JCHEM_REFRACTIVITY>
221.85160000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003536 (Tubulysin A)

     RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
   -5.1370   -1.2792    3.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0590   -0.6218    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4297    0.5565    1.5675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0161    1.5759    2.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513    0.0096    0.6398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1882   -0.8740   -0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -2.2747   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872   -2.7843    0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8022   -3.1359   -1.1463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2849   -2.9828   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0365   -4.1169   -1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6587   -5.4554   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549   -5.3101   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4107   -4.5286   -1.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087   -5.0985   -2.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159    1.0269   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7893    1.5097   -1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    1.5929   -0.4871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    2.6761   -1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543    3.9054   -0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    5.0979   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    5.1190   -2.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712    6.3420   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250    6.7240   -1.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8814    6.9638   -2.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596    7.9983   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    1.3729    0.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9207   -0.0540   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -0.5011    0.1168 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5104   -1.9049   -0.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003536 (Tubulysin A)

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      -5.137  -1.279   3.251  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.059  -0.622   2.274  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.430   0.557   1.567  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.016   1.576   2.542  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.351   0.010   0.640  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.188  -0.874  -0.259  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.987  -2.275  -0.273  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.087  -2.784   0.484  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.802  -3.136  -1.146  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.285  -2.983  -0.930  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.037  -4.117  -1.595  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.659  -5.455  -1.006  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.355  -5.310  -0.284  0.00  0.00           C+0
HETATM   14  N   UNK     0      -5.411  -4.529  -1.037  0.00  0.00           N+0
HETATM   15  C   UNK     0      -5.109  -5.098  -2.332  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.816   1.027  -0.251  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.789   1.510  -1.031  0.00  0.00           O+0
HETATM   18  N   UNK     0      -2.589   1.593  -0.487  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.610   2.676  -1.558  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.854   3.905  -0.922  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.917   5.098  -1.641  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.763   5.119  -2.874  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.171   6.342  -0.876  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.625   6.724  -1.102  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.881   6.964  -2.579  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.860   7.998  -0.301  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.302   1.373   0.027  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.921  -0.054  -0.314  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.412  -0.501   0.117  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.510  -1.905  -0.256  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.900  -2.865   0.648  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.002  -4.315   0.264  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.170  -2.478   1.814  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.519   0.199  -0.674  0.00  0.00           C+0
HETATM   35  N   UNK     0       2.806  -0.062  -0.627  0.00  0.00           N+0
HETATM   36  C   UNK     0       3.635   0.575  -1.394  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.119   0.370  -1.392  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.832   0.831  -2.295  0.00  0.00           O+0
HETATM   39  N   UNK     0       5.704  -0.351  -0.348  0.00  0.00           N+0
HETATM   40  C   UNK     0       7.175  -0.611  -0.255  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.368  -2.024   0.061  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.726  -2.518   0.183  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.354  -2.718   1.382  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.663  -3.200   1.455  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.315  -3.473   0.286  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.619  -3.956   0.308  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.733  -3.292  -0.967  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.440  -2.814  -0.971  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.707   0.466   0.602  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.136   0.579   0.907  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.980   0.723  -0.364  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.308   1.931   1.613  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.299   2.637   1.768  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.547   2.333   2.054  0.00  0.00           O+0
HETATM   55  C   UNK     0       3.099   1.521  -2.243  0.00  0.00           C+0
HETATM   56  S   UNK     0       1.439   1.415  -1.863  0.00  0.00           S+0
HETATM   57  C   UNK     0      -0.992   1.732   1.421  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.655   1.099   2.567  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.109   3.280   1.532  0.00  0.00           C+0
HETATM   60  H   UNK     0      -5.629  -1.213   4.262  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.146  -0.780   3.368  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.953  -2.344   3.053  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.404  -1.393   1.531  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.028  -0.291   2.757  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.236   1.019   0.927  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.588   1.200   3.496  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.952   2.129   2.862  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.388   2.397   2.096  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.728  -0.666   1.155  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.901  -0.440  -0.856  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.567  -2.824  -2.210  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.591  -2.050  -1.483  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.552  -2.953   0.132  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.900  -4.105  -2.698  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.124  -3.932  -1.406  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.559  -6.195  -1.828  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.455  -5.806  -0.294  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.913  -6.302  -0.073  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.549  -4.767   0.667  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.261  -4.338  -3.147  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.022  -5.338  -2.354  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.681  -5.995  -2.584  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.645   2.673  -2.094  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.406   2.482  -2.271  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.502   7.169  -1.214  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.989   6.140   0.185  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.252   5.922  -0.692  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.851   7.495  -2.700  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.965   6.005  -3.103  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.024   7.518  -3.026  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.471   7.822   0.715  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.252   8.801  -0.760  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.947   8.240  -0.302  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.525   2.023  -0.555  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.919  -0.077  -1.447  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.662  -0.799  -0.021  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.682  -0.447   1.162  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.027  -4.763   0.035  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.572  -4.841   1.054  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.610  -4.385  -0.667  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.143  -0.742   0.414  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.536  -0.387  -1.303  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.742  -2.323   0.974  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.910  -2.611  -0.809  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.867  -2.514   2.342  0.00  0.00           H+0
HETATM  106  H   UNK     0      11.132  -3.345   2.406  0.00  0.00           H+0
HETATM  107  H   UNK     0      13.148  -4.174  -0.500  0.00  0.00           H+0
HETATM  108  H   UNK     0      11.234  -3.508  -1.897  0.00  0.00           H+0
HETATM  109  H   UNK     0       8.944  -2.660  -1.941  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.154   0.413   1.587  0.00  0.00           H+0
HETATM  111  H   UNK     0       7.396   1.468   0.141  0.00  0.00           H+0
HETATM  112  H   UNK     0       9.604  -0.107   1.590  0.00  0.00           H+0
HETATM  113  H   UNK     0       9.626   0.082  -1.175  0.00  0.00           H+0
HETATM  114  H   UNK     0      11.030   0.438  -0.106  0.00  0.00           H+0
HETATM  115  H   UNK     0      10.034   1.805  -0.685  0.00  0.00           H+0
HETATM  116  H   UNK     0      11.373   2.050   1.506  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.625   2.171  -2.970  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.137   1.612   1.612  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.129   0.137   2.452  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.881   0.890   3.416  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.316   1.837   3.104  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.678   3.772   0.655  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.574   3.587   2.478  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.159   3.556   1.713  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   63   64                                             
CONECT    3    2    4    5   65                                             
CONECT    4    3   66   67   68                                             
CONECT    5    3    6   16   69                                             
CONECT    6    5    7   70                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   71                                             
CONECT   10    9   11   72   73                                             
CONECT   11   10   12   74   75                                             
CONECT   12   11   13   76   77                                             
CONECT   13   12   14   78   79                                             
CONECT   14   13   15    9                                                  
CONECT   15   14   80   81   82                                             
CONECT   16    5   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   27                                                  
CONECT   19   18   20   83   84                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   85   86                                             
CONECT   24   23   25   26   87                                             
CONECT   25   24   88   89   90                                             
CONECT   26   24   91   92   93                                             
CONECT   27   18   28   57   94                                             
CONECT   28   27   29   95   96                                             
CONECT   29   28   30   34   97                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   98   99  100                                             
CONECT   33   31                                                            
CONECT   34   29   35   56                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   55                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40  101                                                  
CONECT   40   39   41   49  102                                             
CONECT   41   40   42  103  104                                             
CONECT   42   41   43   48                                                  
CONECT   43   42   44  105                                                  
CONECT   44   43   45  106                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45  107                                                       
CONECT   47   45   48  108                                                  
CONECT   48   47   42  109                                                  
CONECT   49   40   50  110  111                                             
CONECT   50   49   51   52  112                                             
CONECT   51   50  113  114  115                                             
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52  116                                                       
CONECT   55   36   56  117                                                  
CONECT   56   55   34                                                       
CONECT   57   27   58   59  118                                             
CONECT   58   57  119  120  121                                             
CONECT   59   57  122  123  124                                             
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    6                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   13                                                            
CONECT   80   15                                                            
CONECT   81   15                                                            
CONECT   82   15                                                            
CONECT   83   19                                                            
CONECT   84   19                                                            
CONECT   85   23                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   26                                                            
CONECT   93   26                                                            
CONECT   94   27                                                            
CONECT   95   28                                                            
CONECT   96   28                                                            
CONECT   97   29                                                            
CONECT   98   32                                                            
CONECT   99   32                                                            
CONECT  100   32                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   41                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   48                                                            
CONECT  110   49                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   51                                                            
CONECT  115   51                                                            
CONECT  116   54                                                            
CONECT  117   55                                                            
CONECT  118   57                                                            
CONECT  119   58                                                            
CONECT  120   58                                                            
CONECT  121   58                                                            
CONECT  122   59                                                            
CONECT  123   59                                                            
CONECT  124   59                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  252    0
END
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3D PDB for NP0003536 (Tubulysin A)

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SMILES for NP0003536 (Tubulysin A)
[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])(C([H])([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 NP0003536 (Tubulysin A)
InChI=1S/C43H65N5O10S/c1-10-27(6)38(46-40(53)34-13-11-12-18-47(34)9)42(54)48(24-57-37(51)19-25(2)3)35(26(4)5)22-36(58-29(8)49)41-45-33(23-59-41)39(52)44-31(20-28(7)43(55)56)21-30-14-16-32(50)17-15-30/h14-17,23,25-28,31,34-36,38,50H,10-13,18-22,24H2,1-9H3,(H,44,52)(H,46,53)(H,55,56)/t27-,28-,31+,34+,35-,36-,38-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
4-[({2-[1-(acetyloxy)-3-(2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methyl-N-{[(3-methylbutanoyl)oxy]methyl}pentanamido)-4-methylpentyl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-5-(4-hydroxyphenyl)-2-methylpentanoateGenerator
Chemical FormulaC43H65N5O10S
Average Mass844.0800 Da
Monoisotopic Mass843.44521 Da
IUPAC Name(2R,4S)-4-({2-[(1R,3R)-1-(acetyloxy)-4-methyl-3-[(2R,3R)-3-methyl-N-{[(3-methylbutanoyl)oxy]methyl}-2-{[(2S)-1-methylpiperidin-2-yl]formamido}pentanamido]pentyl]-1,3-thiazol-4-yl}formamido)-5-(4-hydroxyphenyl)-2-methylpentanoic acid
Traditional Name(2R,4S)-4-({2-[(1R,3R)-1-(acetyloxy)-4-methyl-3-[(2R,3R)-3-methyl-N-{[(3-methylbutanoyl)oxy]methyl}-2-{[(2S)-1-methylpiperidin-2-yl]formamido}pentanamido]pentyl]-1,3-thiazol-4-yl}formamido)-5-(4-hydroxyphenyl)-2-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C(NC(=O)C1CCCCN1C)C(=O)N(COC(=O)CC(C)C)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
InChI Identifier
InChI=1S/C43H65N5O10S/c1-10-27(6)38(46-40(53)34-13-11-12-18-47(34)9)42(54)48(24-57-37(51)19-25(2)3)35(26(4)5)22-36(58-29(8)49)41-45-33(23-59-41)39(52)44-31(20-28(7)43(55)56)21-30-14-16-32(50)17-15-30/h14-17,23,25-28,31,34-36,38,50H,10-13,18-22,24H2,1-9H3,(H,44,52)(H,46,53)(H,55,56)
InChI KeyIBEDDHUHZBDXGB-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
Angiococcus disciformisBacteria
Archangium gephyraNPAtlas
Archangium gephyra Ar 315Plant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentDipeptides  
Alternative Parents
Substituents
  • Alpha-dipeptide
    • 

  • Isoleucine or derivatives
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • Gamma amino acid or derivatives
    • 

  • Alpha-amino acid or derivatives
    • 

  • Amphetamine or derivatives
    • 

  • 2-piperidinecarboxamide
    • 

  • Piperidinecarboxamide
    • 

  • Tricarboxylic acid or derivatives
    • 

  • 2-heteroaryl carboxamide
    • 

  • Thiazolecarboxamide
    • 

  • Thiazolecarboxylic acid or derivatives
    • 

  • 2,4-disubstituted 1,3-thiazole
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Fatty acid ester
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • N-acyl-amine
    • 

  • Piperidine
    • 

  • Fatty acyl
    • 

  • Azole
    • 

  • Thiazole
    • 

  • Tertiary carboxylic acid amide
    • 

  • Heteroaromatic compound
    • 

  • Amino acid or derivatives
    • 

  • Amino acid
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Amine
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.21ALOGPS
logP3.35ChemAxon
logS-5.7ALOGPS
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
Refractivity221.85 m³·mol⁻¹ChemAxon
Polarizability93.63 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA016692  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8073083  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9897422  
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  ]