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Showing NP-Card for Myxoprincomide-c506 (NP0010528)

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Record Information
Version2.0
Created at2021-01-05 20:01:02 UTC
Updated at2021-07-15 17:06:21 UTC
NP-MRD IDNP0010528
Secondary Accession NumbersNone
Natural Product Identification
Common NameMyxoprincomide-c506
Provided ByNPAtlasNPAtlas Logo
DescriptionMyxoprincomide-c506 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. Myxoprincomide-c506 is found in Myxococcus and Myxococcus xanthus. Based on a literature review very few articles have been published on Myxoprincomide-c506.
Structure
Data?1621576368
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0010528 (Myxoprincomide-c506)


  Mrv1652307012121333D          

145145  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0010528 (Myxoprincomide-c506)

     RDKit          3D

145145  0  0  0  0  0  0  0  0999 V2000
   11.2611    4.0813   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0010528 (Myxoprincomide-c506)


  Mrv1652307012121333D          

145145  0  0  0  0            999 V2000
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 65132  1  1  0  0  0
 66133  1  0  0  0  0
 66134  1  0  0  0  0
 66135  1  0  0  0  0
 67136  1  0  0  0  0
 67137  1  0  0  0  0
 67138  1  0  0  0  0
 69139  1  0  0  0  0
 69140  1  0  0  0  0
 69141  1  0  0  0  0
 70142  1  0  0  0  0
 70143  1  0  0  0  0
 70144  1  0  0  0  0
 71145  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010528

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H74N10O16/c1-22(2)16-28(50-39(64)30(19-56)47-8)38(63)55-36(45(6,7)71)43(68)53-32(21-58)41(66)54-34(23(3)4)35(61)42(67)52-31(20-57)40(65)51-29(17-25-11-13-27(59)14-12-25)37(62)49-26(10-9-15-46)18-33(60)48-24(5)44(69)70/h11-14,22-24,26,28-32,34,36,47,56-59,71H,9-10,15-21,46H2,1-8H3,(H,48,60)(H,49,62)(H,50,64)(H,51,65)(H,52,67)(H,53,68)(H,54,66)(H,55,63)(H,69,70)/t24-,26-,28-,29-,30+,31+,32+,34-,36+/m0/s1

> <INCHI_KEY>
QKVBZIOMBXJEAO-UHFFFAOYSA-N

> <FORMULA>
C45H74N10O16

> <MOLECULAR_WEIGHT>
1011.141

> <EXACT_MASS>
1010.528426343

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
106.2095083634962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3S)-6-amino-3-[(2S)-2-[(2R)-3-hydroxy-2-[(3S)-3-[(2R)-3-hydroxy-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2R)-3-hydroxy-2-(methylamino)propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methyl-2-oxopentanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]propanoic acid

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-7.107740316711494

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.366092583487347

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.341281746937149

> <JCHEM_PKA_STRONGEST_BASIC>
10.029741205267877

> <JCHEM_POLAR_SURFACE_AREA>
426.3699999999999

> <JCHEM_REFRACTIVITY>
250.83350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3S)-6-amino-3-[(2S)-2-[(2R)-3-hydroxy-2-[(3S)-3-[(2R)-3-hydroxy-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2R)-3-hydroxy-2-(methylamino)propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methyl-2-oxopentanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0010528 (Myxoprincomide-c506)

     RDKit          3D

145145  0  0  0  0  0  0  0  0999 V2000
   11.2611    4.0813   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0078    2.9209   -0.4115 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0290    1.7300   -1.2596 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8819    1.9241   -2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053    0.8484   -3.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8729    0.5032   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7122    0.6392    0.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9062   -0.7679   -1.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7582   -1.9705   -0.2590 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6237   -2.0979    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0970   -2.1047    0.6350 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6379   -0.8824   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3843   -3.3259   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3539   -2.1718    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396   -1.9715   -0.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7804   -2.5562    1.2725 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168   -2.7267    1.3617 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7306   -1.2988    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345   -0.4876    1.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296   -1.0997    0.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -0.9042   -0.3936 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8881    0.0914   -1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.3976   -2.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -0.5158    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -1.0935    1.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062    0.5241   -0.2470 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    0.9187    0.3896 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2774    1.2112   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    1.1075   -1.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    1.6389   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040    1.6579    0.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    2.0240   -1.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373    2.4687   -1.2016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3871    3.5278   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550    4.0324    0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    1.3831   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    0.2033   -1.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6577    1.5349   -0.7480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6246    0.4323   -0.5869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2557   -0.1599    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1242   -1.2676    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2548   -1.0120    2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -2.0129    2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8272   -3.3595    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6968   -4.3130    2.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7247   -3.5939    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9005   -2.5858    0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9629    0.9947   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1866    2.0450    0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0326    0.4740   -1.3671 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2874    1.1711   -1.2695 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0833    2.4729   -2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2938    3.3345   -2.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9014    4.5964   -2.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8013    5.2062   -2.1741 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5021    0.4733   -1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8251   -0.7975   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9456   -1.4659   -0.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1658   -1.2502   -1.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6600   -2.4623   -0.4379 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.2214   -2.5334    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1064   -2.5770   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7996   -1.6568   -1.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8456   -3.6405    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    2.2451    1.1060 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5946    2.1075    2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    3.2466    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8420   -3.3309    2.6042 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3233   -3.4304    2.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4068   -4.7324    2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841   -2.5944    3.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8240    4.8432   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    4.5052   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9358    3.8102   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1132    3.0416    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9482    1.7411   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0573    2.8538   -2.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9330    2.1011   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3335    1.0479   -3.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0386   -0.8477   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060   -2.8458   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3936   -3.1007    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3271   -1.3722    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6491   -2.2906    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5097    0.0307    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7669   -1.0427   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3536   -0.7384   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3745   -3.7558   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6104   -4.0756   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2066   -3.0590   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4065   -2.7063    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9941   -3.2382    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223    0.2083    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595   -1.8287   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    1.0873   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    0.1672   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293   -1.3712   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    1.0453   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    0.1523    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    1.9701   -2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    3.0641   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    4.3875   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128    3.2277    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709    4.7709   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620    2.4955   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3846   -0.3571   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207   -0.5716    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2577    0.6793    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4255    0.0304    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9473   -1.8015    3.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5013   -4.5702    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5199   -4.6430    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345   -2.8369    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8940   -0.3722   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4030    1.5561   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8220    2.1318   -3.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2155    3.0085   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0691    2.8206   -2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7617    3.5610   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5368    4.3491   -3.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7714    5.2773   -2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8214    4.9023   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8034    6.2602   -2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3733    0.2201   -2.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4080    1.1431   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8807   -0.6085   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1316   -3.3288   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1115   -2.4481    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6781   -3.5078    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5420   -1.6885    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7417   -3.8373    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    2.5512    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    1.5437    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    1.5511    3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    3.1079    2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    4.1712    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    2.8937   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    3.4623    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -4.1139    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547   -3.8709    3.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522   -2.4435    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3155   -4.7617    3.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433   -5.3319    3.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852   -5.2397    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6166   -1.7882    3.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END
Download

PDB for NP0010528 (Myxoprincomide-c506)

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      11.261   4.081  -1.214  0.00  0.00           C+0
HETATM    2  N   UNK     0      11.008   2.921  -0.412  0.00  0.00           N+0
HETATM    3  C   UNK     0      11.029   1.730  -1.260  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.882   1.924  -2.243  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.805   0.848  -3.098  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.873   0.503  -0.451  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.712   0.639   0.786  0.00  0.00           O+0
HETATM    8  N   UNK     0      10.906  -0.768  -1.044  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.758  -1.970  -0.259  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.624  -2.098   0.934  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.097  -2.105   0.635  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.638  -0.882  -0.035  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.384  -3.326  -0.275  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.354  -2.172   0.038  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.540  -1.972  -0.935  0.00  0.00           O+0
HETATM   16  N   UNK     0       8.780  -2.556   1.272  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.317  -2.727   1.362  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.731  -1.299   1.265  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.335  -0.488   1.961  0.00  0.00           O+0
HETATM   20  N   UNK     0       5.630  -1.100   0.413  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.585  -0.904  -0.394  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.888   0.091  -1.534  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.988  -0.398  -2.268  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.297  -0.516   0.270  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.889  -1.093   1.303  0.00  0.00           O+0
HETATM   26  N   UNK     0       2.506   0.524  -0.247  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.246   0.919   0.390  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.277   1.211  -0.685  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.585   1.107  -1.914  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.073   1.639  -0.388  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.404   1.658   0.826  0.00  0.00           O+0
HETATM   32  N   UNK     0      -1.995   2.024  -1.380  0.00  0.00           N+0
HETATM   33  C   UNK     0      -3.337   2.469  -1.202  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.387   3.528  -0.106  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.655   4.032   0.095  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.306   1.383  -1.039  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.869   0.203  -1.174  0.00  0.00           O+0
HETATM   38  N   UNK     0      -5.658   1.535  -0.748  0.00  0.00           N+0
HETATM   39  C   UNK     0      -6.625   0.432  -0.587  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.256  -0.160   0.798  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.124  -1.268   1.214  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.255  -1.012   2.012  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.075  -2.013   2.454  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.827  -3.360   2.128  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.697  -4.313   2.611  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.725  -3.594   1.351  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.901  -2.586   0.907  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.963   0.995  -0.607  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.187   2.045   0.110  0.00  0.00           O+0
HETATM   50  N   UNK     0      -9.033   0.474  -1.367  0.00  0.00           N+0
HETATM   51  C   UNK     0     -10.287   1.171  -1.270  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.083   2.473  -2.093  0.00  0.00           C+0
HETATM   53  C   UNK     0     -11.294   3.334  -2.126  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.901   4.596  -2.909  0.00  0.00           C+0
HETATM   55  N   UNK     0      -9.801   5.206  -2.174  0.00  0.00           N+0
HETATM   56  C   UNK     0     -11.502   0.473  -1.692  0.00  0.00           C+0
HETATM   57  C   UNK     0     -11.825  -0.798  -1.004  0.00  0.00           C+0
HETATM   58  O   UNK     0     -10.946  -1.466  -0.426  0.00  0.00           O+0
HETATM   59  N   UNK     0     -13.166  -1.250  -1.011  0.00  0.00           N+0
HETATM   60  C   UNK     0     -13.660  -2.462  -0.438  0.00  0.00           C+0
HETATM   61  C   UNK     0     -13.221  -2.533   1.038  0.00  0.00           C+0
HETATM   62  C   UNK     0     -15.106  -2.577  -0.503  0.00  0.00           C+0
HETATM   63  O   UNK     0     -15.800  -1.657  -1.068  0.00  0.00           O+0
HETATM   64  O   UNK     0     -15.846  -3.640   0.017  0.00  0.00           O+0
HETATM   65  C   UNK     0       1.507   2.245   1.106  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.595   2.107   2.136  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.936   3.247   0.067  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.842  -3.331   2.604  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.323  -3.430   2.577  0.00  0.00           C+0
HETATM   70  C   UNK     0       7.407  -4.732   2.765  0.00  0.00           C+0
HETATM   71  O   UNK     0       7.184  -2.594   3.756  0.00  0.00           O+0
HETATM   72  H   UNK     0      11.824   4.843  -0.590  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.317   4.505  -1.621  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.936   3.810  -2.066  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.113   3.042   0.068  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.948   1.741  -1.884  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.057   2.854  -2.815  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.933   2.101  -1.696  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.334   1.048  -3.925  0.00  0.00           H+0
HETATM   80  H   UNK     0      11.039  -0.848  -2.071  0.00  0.00           H+0
HETATM   81  H   UNK     0      11.006  -2.846  -0.989  0.00  0.00           H+0
HETATM   82  H   UNK     0      11.394  -3.101   1.393  0.00  0.00           H+0
HETATM   83  H   UNK     0      11.327  -1.372   1.714  0.00  0.00           H+0
HETATM   84  H   UNK     0      13.649  -2.291   1.564  0.00  0.00           H+0
HETATM   85  H   UNK     0      13.510   0.031   0.546  0.00  0.00           H+0
HETATM   86  H   UNK     0      14.767  -1.043  -0.073  0.00  0.00           H+0
HETATM   87  H   UNK     0      13.354  -0.738  -1.072  0.00  0.00           H+0
HETATM   88  H   UNK     0      14.374  -3.756  -0.068  0.00  0.00           H+0
HETATM   89  H   UNK     0      12.610  -4.076  -0.023  0.00  0.00           H+0
HETATM   90  H   UNK     0      13.207  -3.059  -1.342  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.406  -2.706   2.086  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.994  -3.238   0.458  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.622   0.208   0.768  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.260  -1.829  -1.012  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.135   1.087  -1.188  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.013   0.167  -2.225  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.129  -1.371  -2.156  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.796   1.045  -1.087  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.916   0.152   1.104  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.615   1.970  -2.383  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.598   3.064  -2.142  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.773   4.388  -0.498  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.913   3.228   0.828  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.871   4.771  -0.540  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.062   2.495  -0.636  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.385  -0.357  -1.282  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.221  -0.572   0.630  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.258   0.679   1.533  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.425   0.030   2.245  0.00  0.00           H+0
HETATM  110  H   UNK     0      -9.947  -1.802   3.071  0.00  0.00           H+0
HETATM  111  H   UNK     0     -10.501  -4.570   2.063  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.520  -4.643   1.092  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.035  -2.837   0.287  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.894  -0.372  -1.953  0.00  0.00           H+0
HETATM  115  H   UNK     0     -10.403   1.556  -0.207  0.00  0.00           H+0
HETATM  116  H   UNK     0      -9.822   2.132  -3.130  0.00  0.00           H+0
HETATM  117  H   UNK     0      -9.216   3.009  -1.683  0.00  0.00           H+0
HETATM  118  H   UNK     0     -12.069   2.821  -2.759  0.00  0.00           H+0
HETATM  119  H   UNK     0     -11.762   3.561  -1.169  0.00  0.00           H+0
HETATM  120  H   UNK     0     -10.537   4.349  -3.913  0.00  0.00           H+0
HETATM  121  H   UNK     0     -11.771   5.277  -2.947  0.00  0.00           H+0
HETATM  122  H   UNK     0      -9.821   4.902  -1.188  0.00  0.00           H+0
HETATM  123  H   UNK     0      -9.803   6.260  -2.255  0.00  0.00           H+0
HETATM  124  H   UNK     0     -11.373   0.220  -2.805  0.00  0.00           H+0
HETATM  125  H   UNK     0     -12.408   1.143  -1.714  0.00  0.00           H+0
HETATM  126  H   UNK     0     -13.881  -0.609  -1.494  0.00  0.00           H+0
HETATM  127  H   UNK     0     -13.132  -3.329  -0.894  0.00  0.00           H+0
HETATM  128  H   UNK     0     -14.111  -2.448   1.679  0.00  0.00           H+0
HETATM  129  H   UNK     0     -12.678  -3.508   1.218  0.00  0.00           H+0
HETATM  130  H   UNK     0     -12.542  -1.688   1.272  0.00  0.00           H+0
HETATM  131  H   UNK     0     -15.742  -3.837   0.995  0.00  0.00           H+0
HETATM  132  H   UNK     0       0.563   2.551   1.596  0.00  0.00           H+0
HETATM  133  H   UNK     0       3.467   1.544   1.738  0.00  0.00           H+0
HETATM  134  H   UNK     0       2.162   1.551   3.023  0.00  0.00           H+0
HETATM  135  H   UNK     0       2.877   3.108   2.536  0.00  0.00           H+0
HETATM  136  H   UNK     0       1.338   4.171   0.236  0.00  0.00           H+0
HETATM  137  H   UNK     0       1.751   2.894  -0.964  0.00  0.00           H+0
HETATM  138  H   UNK     0       3.013   3.462   0.189  0.00  0.00           H+0
HETATM  139  H   UNK     0       4.954  -4.114   1.796  0.00  0.00           H+0
HETATM  140  H   UNK     0       5.055  -3.871   3.581  0.00  0.00           H+0
HETATM  141  H   UNK     0       4.852  -2.443   2.561  0.00  0.00           H+0
HETATM  142  H   UNK     0       8.316  -4.762   3.383  0.00  0.00           H+0
HETATM  143  H   UNK     0       6.643  -5.332   3.325  0.00  0.00           H+0
HETATM  144  H   UNK     0       7.585  -5.240   1.804  0.00  0.00           H+0
HETATM  145  H   UNK     0       6.617  -1.788   3.826  0.00  0.00           H+0
CONECT    1    2   72   73   74                                             
CONECT    2    1    3   75                                                  
CONECT    3    2    4    6   76                                             
CONECT    4    3    5   77   78                                             
CONECT    5    4   79                                                       
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   80                                                  
CONECT    9    8   10   14   81                                             
CONECT   10    9   11   82   83                                             
CONECT   11   10   12   13   84                                             
CONECT   12   11   85   86   87                                             
CONECT   13   11   88   89   90                                             
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   91                                                  
CONECT   17   16   18   68   92                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   93                                                  
CONECT   21   20   22   24   94                                             
CONECT   22   21   23   95   96                                             
CONECT   23   22   97                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   98                                                  
CONECT   27   26   28   65   99                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33  100                                                  
CONECT   33   32   34   36  101                                             
CONECT   34   33   35  102  103                                             
CONECT   35   34  104                                                       
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39  105                                                  
CONECT   39   38   40   48  106                                             
CONECT   40   39   41  107  108                                             
CONECT   41   40   42   47                                                  
CONECT   42   41   43  109                                                  
CONECT   43   42   44  110                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44  111                                                       
CONECT   46   44   47  112                                                  
CONECT   47   46   41  113                                                  
CONECT   48   39   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51  114                                                  
CONECT   51   50   52   56  115                                             
CONECT   52   51   53  116  117                                             
CONECT   53   52   54  118  119                                             
CONECT   54   53   55  120  121                                             
CONECT   55   54  122  123                                                  
CONECT   56   51   57  124  125                                             
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60  126                                                  
CONECT   60   59   61   62  127                                             
CONECT   61   60  128  129  130                                             
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62  131                                                       
CONECT   65   27   66   67  132                                             
CONECT   66   65  133  134  135                                             
CONECT   67   65  136  137  138                                             
CONECT   68   17   69   70   71                                             
CONECT   69   68  139  140  141                                             
CONECT   70   68  142  143  144                                             
CONECT   71   68  145                                                       
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    2                                                            
CONECT   76    3                                                            
CONECT   77    4                                                            
CONECT   78    4                                                            
CONECT   79    5                                                            
CONECT   80    8                                                            
CONECT   81    9                                                            
CONECT   82   10                                                            
CONECT   83   10                                                            
CONECT   84   11                                                            
CONECT   85   12                                                            
CONECT   86   12                                                            
CONECT   87   12                                                            
CONECT   88   13                                                            
CONECT   89   13                                                            
CONECT   90   13                                                            
CONECT   91   16                                                            
CONECT   92   17                                                            
CONECT   93   20                                                            
CONECT   94   21                                                            
CONECT   95   22                                                            
CONECT   96   22                                                            
CONECT   97   23                                                            
CONECT   98   26                                                            
CONECT   99   27                                                            
CONECT  100   32                                                            
CONECT  101   33                                                            
CONECT  102   34                                                            
CONECT  103   34                                                            
CONECT  104   35                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   40                                                            
CONECT  109   42                                                            
CONECT  110   43                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   53                                                            
CONECT  120   54                                                            
CONECT  121   54                                                            
CONECT  122   55                                                            
CONECT  123   55                                                            
CONECT  124   56                                                            
CONECT  125   56                                                            
CONECT  126   59                                                            
CONECT  127   60                                                            
CONECT  128   61                                                            
CONECT  129   61                                                            
CONECT  130   61                                                            
CONECT  131   64                                                            
CONECT  132   65                                                            
CONECT  133   66                                                            
CONECT  134   66                                                            
CONECT  135   66                                                            
CONECT  136   67                                                            
CONECT  137   67                                                            
CONECT  138   67                                                            
CONECT  139   69                                                            
CONECT  140   69                                                            
CONECT  141   69                                                            
CONECT  142   70                                                            
CONECT  143   70                                                            
CONECT  144   70                                                            
CONECT  145   71                                                            
MASTER        0    0    0    0    0    0    0    0  145    0  290    0
END
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3D PDB for NP0010528 (Myxoprincomide-c506)

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SMILES for NP0010528 (Myxoprincomide-c506)
[H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H]
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INCHI for NP0010528 (Myxoprincomide-c506)
InChI=1S/C45H74N10O16/c1-22(2)16-28(50-39(64)30(19-56)47-8)38(63)55-36(45(6,7)71)43(68)53-32(21-58)41(66)54-34(23(3)4)35(61)42(67)52-31(20-57)40(65)51-29(17-25-11-13-27(59)14-12-25)37(62)49-26(10-9-15-46)18-33(60)48-24(5)44(69)70/h11-14,22-24,26,28-32,34,36,47,56-59,71H,9-10,15-21,46H2,1-8H3,(H,48,60)(H,49,62)(H,50,64)(H,51,65)(H,52,67)(H,53,68)(H,54,66)(H,55,63)(H,69,70)/t24-,26-,28-,29-,30+,31+,32+,34-,36+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-({6-amino-3-[(2-{[2-(3-{[2-({2-[(2-{[1,3-dihydroxy-2-(methylamino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1,3-dihydroxy-3-methylbutylidene}amino)-1,3-dihydroxypropylidene]amino}-4-methyl-2-oxopentanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyhexylidene}amino)propanoateGenerator
Chemical FormulaC45H74N10O16
Average Mass1011.1410 Da
Monoisotopic Mass1010.52843 Da
IUPAC Name(2S)-2-[(3S)-6-amino-3-[(2S)-2-[(2R)-3-hydroxy-2-[(3S)-3-[(2R)-3-hydroxy-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2R)-3-hydroxy-2-(methylamino)propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methyl-2-oxopentanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]propanoic acid
Traditional Name(2S)-2-[(3S)-6-amino-3-[(2S)-2-[(2R)-3-hydroxy-2-[(3S)-3-[(2R)-3-hydroxy-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2R)-3-hydroxy-2-(methylamino)propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methyl-2-oxopentanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]propanoic acid
CAS Registry NumberNot Available
SMILES
CNC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)C(=O)NC(CO)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCCN)CC(=O)NC(C)C(O)=O)C(C)(C)O
InChI Identifier
InChI=1S/C45H74N10O16/c1-22(2)16-28(50-39(64)30(19-56)47-8)38(63)55-36(45(6,7)71)43(68)53-32(21-58)41(66)54-34(23(3)4)35(61)42(67)52-31(20-57)40(65)51-29(17-25-11-13-27(59)14-12-25)37(62)49-26(10-9-15-46)18-33(60)48-24(5)44(69)70/h11-14,22-24,26,28-32,34,36,47,56-59,71H,9-10,15-21,46H2,1-8H3,(H,48,60)(H,49,62)(H,50,64)(H,51,65)(H,52,67)(H,53,68)(H,54,66)(H,55,63)(H,69,70)
InChI KeyQKVBZIOMBXJEAO-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
MyxococcusNPAtlas
Myxococcus xanthusLOTUS 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
    • 

  • Tyrosine or derivatives
    • 

  • Phenylalanine or derivatives
    • 

  • Leucine or derivatives
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • N-acyl-alpha-amino acid
    • 

  • Valine or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • Serine or derivatives
    • 

  • Beta amino acid or derivatives
    • 

  • Alanine or derivatives
    • 

  • Alpha-amino acid or derivatives
    • 

  • N-substituted-alpha-amino acid
    • 

  • Amphetamine or derivatives
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Fatty amide
    • 

  • N-acyl-amine
    • 

  • Tertiary alcohol
    • 

  • Amino acid or derivatives
    • 

  • Amino acid
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Ketone
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Secondary aliphatic amine
    • 

  • Secondary amine
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Primary amine
    • 

  • Organopnictogen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Primary aliphatic amine
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP-2.9ALOGPS
logP-7.1ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.34ChemAxon
pKa (Strongest Basic)10.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area426.37 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity250.83 m³·mol⁻¹ChemAxon
Polarizability106.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA010895  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444823  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139586119  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References