NP-MRD: Showing NP-Card for Incarnatapeptin A (NP0021071)

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Record Information

Version

1.0

Created at

2021-01-06 06:22:01 UTC

Updated at

2021-07-15 17:35:22 UTC

NP-MRD ID

NP0021071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Incarnatapeptin A

Provided By

NPAtlas

Description

Incarnatapeptin A is found in Streptomyces sp. It was first documented in 2020 (PMID: 32283033).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107573D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307042107573D          

113117  0  0  0  0            999 V2000
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    8.6373    1.8832   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8926   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642   -0.0337   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7702   -0.0209    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3411    1.1822   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1698    2.0540    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6731    2.7915   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1635    0.7719    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755    3.5791    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 20 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 30 25  1  0  0  0  0
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 22 13  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  2 59  1  6  0  0  0
  3 60  1  0  0  0  0
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  3 62  1  0  0  0  0
  4 63  1  1  0  0  0
  5 64  1  0  0  0  0
  6 65  1  1  0  0  0
  7 66  1  0  0  0  0
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 52112  1  1  0  0  0
 55113  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)[C@]1([H])N(N([H])C([H])([H])C([H])([H])C1([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@](O[H])(C([H])([H])[H])[C@]12O[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C1([H])[H])[C@]([H])(O2)C([H])([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)N1N([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N1N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H58N8O12/c1-18(2)27(44)26(39-33(51)34(6,52)35-14-13-22(20(4)54-35)21(5)55-35)31(48)41-24(11-8-16-37-41)30(47)43(53)19(3)28(45)40-23(10-7-15-36-40)29(46)42-25(32(49)50)12-9-17-38-42/h18-27,36-38,44,52-53H,7-17H2,1-6H3,(H,39,51)(H,49,50)/t19-,20+,21+,22-,23+,24+,25-,26-,27-,34+,35-/m0/s1

> <INCHI_KEY>
BRARBDOBDCKGGD-HMKOJBCYSA-N

> <FORMULA>
C35H58N8O12

> <MOLECULAR_WEIGHT>
782.893

> <EXACT_MASS>
782.41741934

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
79.3700973346399

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-2-[(3R)-2-[(2S)-2-{1-[(3R)-2-[(2S,3S)-2-[(2S)-2-[(1R,3R,4R,5R)-3,5-dimethyl-2,6-dioxabicyclo[2.2.2]octan-1-yl]-2-hydroxypropanamido]-3-hydroxy-4-methylpentanoyl]-1,2-diazinan-3-yl]-N-hydroxyformamido}propanoyl]-1,2-diazinane-3-carbonyl]-1,2-diazinane-3-carboxylic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-3.161044078959467

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.668345648721057

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8991978568515933

> <JCHEM_PKA_STRONGEST_BASIC>
4.63956554846738

> <JCHEM_POLAR_SURFACE_AREA>
262.88

> <JCHEM_REFRACTIVITY>
222.88860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-2-[(3R)-2-[(2S)-2-{1-[(3R)-2-[(2S,3S)-2-[(2S)-2-[(1R,3R,4R,5R)-3,5-dimethyl-2,6-dioxabicyclo[2.2.2]octan-1-yl]-2-hydroxypropanamido]-3-hydroxy-4-methylpentanoyl]-1,2-diazinan-3-yl]-N-hydroxyformamido}propanoyl]-1,2-diazinane-3-carbonyl]-1,2-diazinane-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
   -0.8561   -4.1054   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -2.8514   -1.1011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1198   -3.2664   -1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -2.5490    0.3618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0865   -3.6469    1.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -1.2975    0.8159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6984   -1.3255    0.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451   -1.6210    1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525   -1.8781    2.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0829   -1.6264    1.2472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4581   -2.6070    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7595   -2.0578    2.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5859   -0.2394    0.8899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3058    0.7692    1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207    2.1509    1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4547    1.9159    0.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5343    0.9603    0.6389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7518    0.9501   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9677   -0.3176    0.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6446    1.1893   -0.9112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7090    2.1084   -1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9418    0.1623   -0.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099   -0.0683    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728    0.4710   -0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.5313    1.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -0.0763    2.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.0183    3.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    2.1957    2.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454    2.8355    1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503    1.7346    0.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1646    2.0487   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309    3.0156   -1.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    1.3149   -1.6756 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910    1.6559   -2.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557    0.2067   -1.2746 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3274   -1.0265   -1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    0.5502   -1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    1.6611   -2.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349   -0.3529   -1.2452 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -1.5749   -0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230   -2.3814   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -2.4155   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -1.1786   -2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167    0.0154   -1.4976 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2715    0.5445   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307    0.6444    0.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177    0.9674   -0.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4226    0.8997   -1.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936    0.1277   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4205    0.7728   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6644    1.8628    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436    1.5099    0.9069 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5528    2.7981    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    3.4945    2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    3.2699    0.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -4.2386   -2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   -5.0082   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -4.0521   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -2.0707   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378   -2.5416   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -4.2442   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738   -3.4592   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -2.3993    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -4.0054    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -1.3261    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183   -1.1132   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784   -3.6257    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5609   -2.6873    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1294   -2.2423   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2351   -1.2980    2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458    0.7093    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979    0.7241    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800    2.6280    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666    2.8295    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9112    2.8279   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8112    1.3027    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9226   -0.0691   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6441    1.6408   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6730    1.2758    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3748    0.7942   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597    2.9514   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2435    2.5923   -2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551    1.5604   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698   -0.5067    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.2794    3.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882    0.6255    4.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148    1.8240    2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687    2.9571    3.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    3.3048    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    3.5865    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.5963    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    2.5074   -3.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    0.0339   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -1.3877   -2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -1.8485   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -0.7887   -2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -1.3848    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008   -2.1139    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -3.4359   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348   -3.3340   -1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1091   -2.4832   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604   -0.9276   -2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664   -1.4127   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    0.8320   -2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6373    1.8832   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8926   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642   -0.0337   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7702   -0.0209    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3411    1.1822   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1698    2.0540    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6731    2.7915   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1635    0.7719    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755    3.5791    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
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  8 10  1  0
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 14 15  1  0
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 16 20  1  0
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  6 23  1  0
 23 24  2  0
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 29 30  1  0
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 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
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 37 38  2  0
 37 39  1  0
 39 40  1  0
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 44 45  1  0
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 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
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 51 52  1  0
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 53 54  2  0
 53 55  1  0
 13 19  1  6
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 44 39  1  0
 52 47  1  0
 22 13  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  6
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  1
  5 64  1  0
  6 65  1  1
  7 66  1  0
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 11 69  1  0
 12 70  1  0
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 15 73  1  0
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 34 92  1  0
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 36 95  1  0
 36 96  1  0
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 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 43102  1  0
 43103  1  0
 44104  1  6
 48105  1  0
 49106  1  0
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 50108  1  0
 50109  1  0
 51110  1  0
 51111  1  0
 52112  1  1
 55113  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.856  -4.105  -1.340  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.716  -2.851  -1.101  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.120  -3.266  -1.506  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.589  -2.549   0.362  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.087  -3.647   1.062  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.284  -1.298   0.816  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.698  -1.325   0.558  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.645  -1.621   1.558  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.253  -1.878   2.713  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.083  -1.626   1.247  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.458  -2.607   0.152  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.760  -2.058   2.415  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.586  -0.239   0.890  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.306   0.769   1.952  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.521   2.151   1.321  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.455   1.916   0.148  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.534   0.960   0.639  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.752   0.950  -0.228  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.968  -0.318   0.673  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.645   1.189  -0.911  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.709   2.108  -1.631  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.942   0.162  -0.274  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.610  -0.068   0.333  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.973   0.471  -0.751  0.00  0.00           O+0
HETATM   25  N   UNK     0      -0.567   0.531   1.048  0.00  0.00           N+0
HETATM   26  N   UNK     0      -0.170  -0.076   2.282  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.000   1.018   3.257  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.877   2.196   2.870  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.445   2.836   1.559  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.150   1.735   0.708  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.165   2.049  -0.722  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.531   3.016  -1.115  0.00  0.00           O+0
HETATM   33  N   UNK     0       0.929   1.315  -1.676  0.00  0.00           N+0
HETATM   34  O   UNK     0       0.891   1.656  -2.978  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.756   0.207  -1.275  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.327  -1.026  -1.992  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.183   0.550  -1.547  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.443   1.661  -2.051  0.00  0.00           O+0
HETATM   39  N   UNK     0       4.235  -0.353  -1.245  0.00  0.00           N+0
HETATM   40  N   UNK     0       3.925  -1.575  -0.703  0.00  0.00           N+0
HETATM   41  C   UNK     0       5.023  -2.381  -0.294  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.170  -2.416  -1.259  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.264  -1.179  -2.113  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.617   0.015  -1.498  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.271   0.545  -0.297  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.631   0.644   0.810  0.00  0.00           O+0
HETATM   47  N   UNK     0       7.618   0.967  -0.291  0.00  0.00           N+0
HETATM   48  N   UNK     0       8.423   0.900  -1.427  0.00  0.00           N+0
HETATM   49  C   UNK     0       9.594   0.128  -1.147  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.421   0.773  -0.083  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.664   1.863   0.609  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.244   1.510   0.907  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.553   2.798   1.262  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.872   3.494   2.252  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.497   3.270   0.465  0.00  0.00           O+0
HETATM   56  H   UNK     0      -0.643  -4.239  -2.418  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.422  -5.008  -1.005  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.080  -4.052  -0.722  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.327  -2.071  -1.751  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.538  -2.542  -2.224  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.120  -4.244  -2.077  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.774  -3.459  -0.633  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.506  -2.399   0.564  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.339  -4.005   1.623  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.177  -1.326   1.951  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.018  -1.113  -0.400  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.078  -3.626   0.368  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.561  -2.687   0.139  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.129  -2.242  -0.845  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.235  -1.298   2.787  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.246   0.709   2.246  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.998   0.724   2.818  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.580   2.628   1.050  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.067   2.829   2.020  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.911   2.828  -0.240  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.811   1.303   1.667  0.00  0.00           H+0
HETATM   77  H   UNK     0      -9.923  -0.069  -0.650  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.644   1.641  -1.103  0.00  0.00           H+0
HETATM   79  H   UNK     0     -10.673   1.276   0.306  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.375   0.794  -1.654  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.360   2.951  -1.009  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.244   2.592  -2.497  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.855   1.560  -2.072  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.770  -0.507   2.173  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.071   1.279   3.338  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.388   0.626   4.217  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.915   1.824   2.804  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.769   2.957   3.661  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.333   3.305   1.112  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.368   3.587   1.749  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.202   1.596   1.095  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.411   2.507  -3.065  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.660   0.034  -0.164  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.141  -1.388  -2.688  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.017  -1.849  -1.319  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.473  -0.789  -2.649  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.337  -1.385   0.165  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.401  -2.114   0.737  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.652  -3.436  -0.188  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.135  -3.334  -1.894  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.109  -2.483  -0.672  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.260  -0.928  -2.463  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.666  -1.413  -3.044  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.623   0.832  -2.255  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.637   1.883  -1.717  0.00  0.00           H+0
HETATM  106  H   UNK     0       9.262  -0.893  -0.834  0.00  0.00           H+0
HETATM  107  H   UNK     0      10.164  -0.034  -2.095  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.770  -0.021   0.613  0.00  0.00           H+0
HETATM  109  H   UNK     0      11.341   1.182  -0.552  0.00  0.00           H+0
HETATM  110  H   UNK     0      10.170   2.054   1.599  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.673   2.792  -0.010  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.164   0.772   1.732  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.676   3.579   0.964  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3    4   59                                             
CONECT    3    2   60   61   62                                             
CONECT    4    2    5    6   63                                             
CONECT    5    4   64                                                       
CONECT    6    4    7   23   65                                             
CONECT    7    6    8   66                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10   67   68   69                                             
CONECT   12   10   70                                                       
CONECT   13   10   14   19   22                                             
CONECT   14   13   15   71   72                                             
CONECT   15   14   16   73   74                                             
CONECT   16   15   17   20   75                                             
CONECT   17   16   18   19   76                                             
CONECT   18   17   77   78   79                                             
CONECT   19   17   13                                                       
CONECT   20   16   21   22   80                                             
CONECT   21   20   81   82   83                                             
CONECT   22   20   13                                                       
CONECT   23    6   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27   84                                                  
CONECT   27   26   28   85   86                                             
CONECT   28   27   29   87   88                                             
CONECT   29   28   30   89   90                                             
CONECT   30   29   31   25   91                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33   92                                                       
CONECT   35   33   36   37   93                                             
CONECT   36   35   94   95   96                                             
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41   97                                                  
CONECT   41   40   42   98   99                                             
CONECT   42   41   43  100  101                                             
CONECT   43   42   44  102  103                                             
CONECT   44   43   45   39  104                                             
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49  105                                                  
CONECT   49   48   50  106  107                                             
CONECT   50   49   51  108  109                                             
CONECT   51   50   52  110  111                                             
CONECT   52   51   53   47  112                                             
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53  113                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    7                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   14                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   15                                                            
CONECT   75   16                                                            
CONECT   76   17                                                            
CONECT   77   18                                                            
CONECT   78   18                                                            
CONECT   79   18                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   36                                                            
CONECT   96   36                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   49                                                            
CONECT  108   50                                                            
CONECT  109   50                                                            
CONECT  110   51                                                            
CONECT  111   51                                                            
CONECT  112   52                                                            
CONECT  113   55                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  234    0
END

RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈N₈O₁₂

Average Mass

782.8930 Da

Monoisotopic Mass

782.41742 Da

IUPAC Name

(3S)-2-[(3R)-2-[(2S)-2-{1-[(3R)-2-[(2S,3S)-2-[(2S)-2-[(1R,3R,4R,5R)-3,5-dimethyl-2,6-dioxabicyclo[2.2.2]octan-1-yl]-2-hydroxypropanamido]-3-hydroxy-4-methylpentanoyl]-1,2-diazinan-3-yl]-N-hydroxyformamido}propanoyl]-1,2-diazinane-3-carbonyl]-1,2-diazinane-3-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](O)[C@H](NC(=O)[C@@](C)(O)C12CCC([C@@H](C)O1)[C@@H](C)O2)C(=O)N1NCCC[C@@H]1C(=O)N(O)[C@@H](C)C(=O)N1NCCC[C@@H]1C(=O)N1NCCC[C@H]1C(O)=O

InChI Identifier

InChI=1S/C35H58N8O12/c1-18(2)27(44)26(39-33(51)34(6,52)35-14-13-22(20(4)54-35)21(5)55-35)31(48)41-24(11-8-16-37-41)30(47)43(53)19(3)28(45)40-23(10-7-15-36-40)29(46)42-25(32(49)50)12-9-17-38-42/h18-27,36-38,44,52-53H,7-17H2,1-6H3,(H,39,51)(H,49,50)/t19-,20+,21?,22?,23+,24+,25-,26-,27-,34+,35?/m0/s1

InChI Key

BRARBDOBDCKGGD-HMKOJBCYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	32283033

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.44	ALOGPS
logP	-3.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	4.64	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	262.88 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	222.89 m³·mol⁻¹	ChemAxon
Polarizability	79.37 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Morgan KD, Williams DE, Patrick BO, Remigy M, Banuelos CA, Sadar MD, Ryan KS, Andersen RJ: Incarnatapeptins A and B, Nonribosomal Peptides Discovered Using Genome Mining and (1)H/(15)N HSQC-TOCSY. Org Lett. 2020 Jun 5;22(11):4053-4057. doi: 10.1021/acs.orglett.0c00818. Epub 2020 Apr 13. [PubMed:32283033 ]

Showing NP-Card for Incarnatapeptin A (NP0021071)

MOL for NP0021071 (Incarnatapeptin A)

3D MOL for NP0021071 (Incarnatapeptin A)

3D SDF for NP0021071 (Incarnatapeptin A)

3D-SDF for NP0021071 (Incarnatapeptin A)

PDB for NP0021071 (Incarnatapeptin A)

3D PDB for NP0021071 (Incarnatapeptin A)

SMILES for NP0021071 (Incarnatapeptin A)

INCHI for NP0021071 (Incarnatapeptin A)

Structure for NP0021071 (Incarnatapeptin A)

3D Structure for NP0021071 (Incarnatapeptin A)