NP-MRD: Showing NP-Card for Megapolibactin C (NP0020032)

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Record Information

Version

2.0

Created at

2021-01-06 05:31:36 UTC

Updated at

2021-07-15 17:32:35 UTC

NP-MRD ID

NP0020032

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Megapolibactin C

Provided By

NPAtlas

Description

Megapolibactin C is found in Paraburkholderia megapolitana. Based on a literature review very few articles have been published on (2R)-2-{[(2S)-2-{[(2R)-2-{[(2R,3R)-2-{[(2S)-2-{[(2R,3R)-3-carboxy-2-[(2-{[(3R)-1,3-dihydroxytetradecylidene]amino}-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-5-[hydroxy(nitroso)amino]pentylidene]amino}-1-hydroxypropylidene]amino}-5-[hydroxy(nitroso)amino]pentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107503D          

141140  0  0  0  0            999 V2000
   16.3722   -1.3229   -2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9039   -1.1297   -1.2671 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8117   -0.1941   -0.5013 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8930    1.1555   -1.1207 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6214    1.9195   -1.2296 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9551    2.2451    0.0800 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7031    3.0397   -0.1091 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6112    2.3656   -0.8834 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4375    3.3158   -1.0806 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8325    3.8500    0.1409 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1553    2.9887    1.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9476    2.2553    0.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9112    2.9738    0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1776    0.9012    0.1225 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8342    0.3050   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0422    1.0295   -0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747   -1.0126    0.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2295   -1.6762   -0.2376 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1081   -0.8535    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867    0.2589    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -1.3237    0.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135   -0.6525    0.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4063   -1.4201    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -2.6932    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -0.7835    1.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -1.4431    1.6351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5892   -0.8284    2.9179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9381    0.4772    2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -1.7404    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574   -2.2219   -0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903   -1.4887    0.9850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -1.7144    0.3107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6222   -2.1746    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320   -2.1021    2.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8555   -2.5891    1.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1636   -3.0315    1.0845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4236   -4.0227   -0.0271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0928   -3.5413   -1.3995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3531   -4.6243   -2.4196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6773   -5.0926   -2.5334 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3440   -5.6602   -1.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3270   -4.9547   -3.7819 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1043   -3.9311   -4.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1172   -1.8771    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6684   -0.7143    1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4944   -2.0891    0.9446 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5296   -1.0877    0.9909 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1280   -0.0896    2.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7000   -0.3357   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9157   -0.4256   -1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8215    0.5294   -0.3503 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0148    1.3074   -1.5519 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.7590    2.5641   -1.2209 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.0002    3.3686   -0.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6499    3.7495   -0.7460 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9225    4.5468    0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7061    5.0204   -0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5237    4.8080    1.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3305    5.7658    1.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9049    0.4841   -2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3130   -0.6213   -2.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2277    1.0305   -3.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -0.4475   -0.2975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2912    0.0373   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098   -0.7672   -0.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    0.0123    2.1182 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7955    0.5944    2.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466   -1.0519    3.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252   -1.3480    4.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040   -1.8185    2.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0250   -0.5207   -3.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4783   -1.4792   -2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9145   -2.2655   -3.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9711   -2.1248   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8619   -0.8268   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5119   -0.2322    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8422   -0.6315   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5851    1.7698   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3697    1.0772   -2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8933    1.4907   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8990    2.9253   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6008    2.8394    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6635    1.2737    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9436    4.0545   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2841    3.2049    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9912    2.1554   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3418    1.4195   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6961    2.8842   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8736    4.1885   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0417    4.6052   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855    4.5412    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8334    3.6749    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8456    2.2263    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4419    1.9714    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4879    3.5597    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6027    0.1926    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8365    0.9560   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2396   -1.5528    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735   -1.7825   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -2.6908    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441   -2.3049   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    0.2441    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.2694    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -2.4985    1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062   -0.9193    3.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -1.5105    3.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642    0.7118    3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -0.9993    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -2.5028   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9987   -2.6651    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5011   -3.6188    2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8180   -4.9534    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4853   -4.3307    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6645   -2.6316   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9723   -3.3412   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9608   -4.2166   -3.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6229   -5.4508   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3697   -6.6506   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8306   -3.0846    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4889   -1.5385    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4931   -0.6081    2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4251   -2.8217    2.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107503D          

141140  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0020032

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H71N11O19/c1-4-5-6-7-8-9-10-11-12-15-25(54)20-29(55)41-21-30(56)46-32(33(57)40(65)66)38(62)45-28(22-52)36(60)47-31(24(3)53)37(61)43-26(16-13-18-50(69)48-67)35(59)42-23(2)34(58)44-27(39(63)64)17-14-19-51(70)49-68/h23-28,31-33,52-54,57,69-70H,4-22H2,1-3H3,(H,41,55)(H,42,59)(H,43,61)(H,44,58)(H,45,62)(H,46,56)(H,47,60)(H,63,64)(H,65,66)/t23-,24+,25+,26+,27+,28-,31+,32+,33+/m0/s1

> <INCHI_KEY>
KOWVQDYFCAUUBM-CRXOGFNASA-N

> <FORMULA>
C40H71N11O19

> <MOLECULAR_WEIGHT>
1010.066

> <EXACT_MASS>
1009.49276911

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
102.59324388631987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-[(2R,3R)-2-[(2S)-2-[(2R,3R)-3-carboxy-3-hydroxy-2-[2-(3-hydroxytetradecanamido)acetamido]propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-5-[hydroxy(nitroso)amino]pentanamido]propanamido]-5-[hydroxy(nitroso)amino]pentanoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
-3.5004870396666656

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7671945566202485

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1443528779624996

> <JCHEM_PKA_STRONGEST_BASIC>
-4.154692540501528

> <JCHEM_POLAR_SURFACE_AREA>
465.02000000000004

> <JCHEM_REFRACTIVITY>
240.28640000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-[(2R,3R)-2-[(2S)-2-[(2R,3R)-3-carboxy-3-hydroxy-2-[2-(3-hydroxytetradecanamido)acetamido]propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-5-[hydroxy(nitroso)amino]pentanamido]propanamido]-5-[hydroxy(nitroso)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

141140  0  0  0  0  0  0  0  0999 V2000
   16.3722   -1.3229   -2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9039   -1.1297   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8117   -0.1941   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8930    1.1555   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6214    1.9195   -1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9551    2.2451    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7031    3.0397   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6112    2.3656   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4375    3.3158   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8325    3.8500    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1553    2.9887    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9476    2.2553    0.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9112    2.9738    0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1776    0.9012    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8342    0.3050   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0422    1.0295   -0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747   -1.0126    0.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2295   -1.6762   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   -0.8535    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867    0.2589    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -1.3237    0.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135   -0.6525    0.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4063   -1.4201    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -2.6932    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -0.7835    1.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -1.4431    1.6351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5892   -0.8284    2.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    0.4772    2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -1.7404    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574   -2.2219   -0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903   -1.4887    0.9850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -1.7144    0.3107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6222   -2.1746    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320   -2.1021    2.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8555   -2.5891    1.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1636   -3.0315    1.0845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4236   -4.0227   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0928   -3.5413   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3531   -4.6243   -2.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6773   -5.0926   -2.5334 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3440   -5.6602   -1.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3270   -4.9547   -3.7819 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1043   -3.9311   -4.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1172   -1.8771    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6684   -0.7143    1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4944   -2.0891    0.9446 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5296   -1.0877    0.9909 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1280   -0.0896    2.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7000   -0.3357   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9157   -0.4256   -1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8215    0.5294   -0.3503 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0148    1.3074   -1.5519 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.7590    2.5641   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0002    3.3686   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6499    3.7495   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9225    4.5468    0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7061    5.0204   -0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5237    4.8080    1.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3305    5.7658    1.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9049    0.4841   -2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3130   -0.6213   -2.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2277    1.0305   -3.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -0.4475   -0.2975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2912    0.0373   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098   -0.7672   -0.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    0.0123    2.1182 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7955    0.5944    2.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466   -1.0519    3.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252   -1.3480    4.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040   -1.8185    2.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0250   -0.5207   -3.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4783   -1.4792   -2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9145   -2.2655   -3.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9711   -2.1248   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8619   -0.8268   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5119   -0.2322    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8422   -0.6315   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5851    1.7698   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3697    1.0772   -2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8933    1.4907   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8990    2.9253   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6008    2.8394    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6635    1.2737    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9436    4.0545   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2841    3.2049    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9912    2.1554   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3418    1.4195   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6961    2.8842   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8736    4.1885   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0417    4.6052   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855    4.5412    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8334    3.6749    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8456    2.2263    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4419    1.9714    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4879    3.5597    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6027    0.1926    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8365    0.9560   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2396   -1.5528    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735   -1.7825   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -2.6908    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441   -2.3049   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    0.2441    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.2694    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -2.4985    1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062   -0.9193    3.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -1.5105    3.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642    0.7118    3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -0.9993    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -2.5028   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9987   -2.6651    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5011   -3.6188    2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8180   -4.9534    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4853   -4.3307    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6645   -2.6316   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9723   -3.3412   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9608   -4.2166   -3.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6229   -5.4508   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8728    1.5666    2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251   -2.8217    2.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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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      16.372  -1.323  -2.688  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.904  -1.130  -1.267  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.812  -0.194  -0.501  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.893   1.155  -1.121  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.621   1.920  -1.230  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.955   2.245   0.080  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.703   3.040  -0.109  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.611   2.366  -0.883  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.438   3.316  -1.081  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.832   3.850   0.141  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.155   2.989   1.126  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.948   2.255   0.701  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.911   2.974   0.175  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.178   0.901   0.123  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.834   0.305  -0.276  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.042   1.030  -0.909  0.00  0.00           O+0
HETATM   17  N   UNK     0       7.475  -1.013   0.062  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.229  -1.676  -0.238  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.108  -0.854   0.303  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.387   0.259   0.785  0.00  0.00           O+0
HETATM   21  N   UNK     0       3.773  -1.324   0.269  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.614  -0.653   0.701  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.406  -1.420   1.012  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.401  -2.693   1.116  0.00  0.00           O+0
HETATM   25  N   UNK     0       0.152  -0.784   1.233  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.016  -1.443   1.635  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.589  -0.828   2.918  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.938   0.477   2.743  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.081  -1.740   0.652  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.757  -2.222  -0.460  0.00  0.00           O+0
HETATM   31  N   UNK     0      -3.390  -1.489   0.985  0.00  0.00           N+0
HETATM   32  C   UNK     0      -4.638  -1.714   0.311  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.622  -2.175   1.375  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.032  -2.102   2.551  0.00  0.00           O+0
HETATM   35  N   UNK     0      -6.856  -2.589   1.223  0.00  0.00           N+0
HETATM   36  C   UNK     0      -8.164  -3.031   1.085  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.424  -4.023  -0.027  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.093  -3.541  -1.399  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.353  -4.624  -2.420  0.00  0.00           C+0
HETATM   40  N   UNK     0      -9.677  -5.093  -2.533  0.00  0.00           N+0
HETATM   41  O   UNK     0     -10.344  -5.660  -1.535  0.00  0.00           O+0
HETATM   42  N   UNK     0     -10.327  -4.955  -3.782  0.00  0.00           N+0
HETATM   43  O   UNK     0     -10.104  -3.931  -4.425  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.117  -1.877   1.104  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.668  -0.714   1.274  0.00  0.00           O+0
HETATM   46  N   UNK     0     -10.494  -2.089   0.945  0.00  0.00           N+0
HETATM   47  C   UNK     0     -11.530  -1.088   0.991  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.128  -0.090   2.115  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.700  -0.336  -0.263  0.00  0.00           C+0
HETATM   50  O   UNK     0     -10.916  -0.426  -1.232  0.00  0.00           O+0
HETATM   51  N   UNK     0     -12.822   0.529  -0.350  0.00  0.00           N+0
HETATM   52  C   UNK     0     -13.015   1.307  -1.552  0.00  0.00           C+0
HETATM   53  C   UNK     0     -13.759   2.564  -1.221  0.00  0.00           C+0
HETATM   54  C   UNK     0     -13.000   3.369  -0.214  0.00  0.00           C+0
HETATM   55  C   UNK     0     -11.650   3.749  -0.746  0.00  0.00           C+0
HETATM   56  N   UNK     0     -10.922   4.547   0.249  0.00  0.00           N+0
HETATM   57  O   UNK     0      -9.706   5.020  -0.013  0.00  0.00           O+0
HETATM   58  N   UNK     0     -11.524   4.808   1.477  0.00  0.00           N+0
HETATM   59  O   UNK     0     -12.331   5.766   1.591  0.00  0.00           O+0
HETATM   60  C   UNK     0     -13.905   0.484  -2.470  0.00  0.00           C+0
HETATM   61  O   UNK     0     -14.313  -0.621  -2.110  0.00  0.00           O+0
HETATM   62  O   UNK     0     -14.228   1.030  -3.704  0.00  0.00           O+0
HETATM   63  C   UNK     0      -5.199  -0.448  -0.298  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.291   0.037  -1.430  0.00  0.00           C+0
HETATM   65  O   UNK     0      -6.410  -0.767  -0.909  0.00  0.00           O+0
HETATM   66  C   UNK     0       2.995   0.012   2.118  0.00  0.00           C+0
HETATM   67  O   UNK     0       1.796   0.594   2.519  0.00  0.00           O+0
HETATM   68  C   UNK     0       3.347  -1.052   3.060  0.00  0.00           C+0
HETATM   69  O   UNK     0       2.625  -1.348   4.070  0.00  0.00           O+0
HETATM   70  O   UNK     0       4.504  -1.819   2.914  0.00  0.00           O+0
HETATM   71  H   UNK     0      16.025  -0.521  -3.361  0.00  0.00           H+0
HETATM   72  H   UNK     0      17.478  -1.479  -2.710  0.00  0.00           H+0
HETATM   73  H   UNK     0      15.915  -2.265  -3.042  0.00  0.00           H+0
HETATM   74  H   UNK     0      15.971  -2.125  -0.784  0.00  0.00           H+0
HETATM   75  H   UNK     0      14.862  -0.827  -1.266  0.00  0.00           H+0
HETATM   76  H   UNK     0      16.512  -0.232   0.548  0.00  0.00           H+0
HETATM   77  H   UNK     0      17.842  -0.632  -0.548  0.00  0.00           H+0
HETATM   78  H   UNK     0      17.585   1.770  -0.504  0.00  0.00           H+0
HETATM   79  H   UNK     0      17.370   1.077  -2.107  0.00  0.00           H+0
HETATM   80  H   UNK     0      14.893   1.491  -1.910  0.00  0.00           H+0
HETATM   81  H   UNK     0      15.899   2.925  -1.684  0.00  0.00           H+0
HETATM   82  H   UNK     0      15.601   2.839   0.766  0.00  0.00           H+0
HETATM   83  H   UNK     0      14.664   1.274   0.578  0.00  0.00           H+0
HETATM   84  H   UNK     0      13.944   4.054  -0.534  0.00  0.00           H+0
HETATM   85  H   UNK     0      13.284   3.205   0.927  0.00  0.00           H+0
HETATM   86  H   UNK     0      12.991   2.155  -1.908  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.342   1.420  -0.397  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.696   2.884  -1.789  0.00  0.00           H+0
HETATM   89  H   UNK     0      11.874   4.189  -1.652  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.042   4.605  -0.201  0.00  0.00           H+0
HETATM   91  H   UNK     0      11.585   4.541   0.666  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.833   3.675   1.978  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.846   2.226   1.591  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.442   1.971   1.778  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.488   3.560   0.872  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.603   0.193   0.854  0.00  0.00           H+0
HETATM   97  H   UNK     0       9.836   0.956  -0.734  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.240  -1.553   0.606  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.173  -1.783  -1.326  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.246  -2.691   0.225  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.644  -2.305  -0.133  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.414   0.244   0.111  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.111   0.269   1.061  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.687  -2.498   1.972  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.706  -0.919   3.647  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.333  -1.510   3.320  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.664   0.712   3.378  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.549  -0.999   1.942  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.558  -2.503  -0.431  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.999  -2.665   2.598  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.501  -3.619   2.024  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.818  -4.953   0.180  0.00  0.00           H+0
HETATM  113  H   UNK     0      -9.485  -4.331   0.036  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.665  -2.632  -1.683  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.972  -3.341  -1.497  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.961  -4.217  -3.401  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.623  -5.451  -2.184  0.00  0.00           H+0
HETATM  118  H   UNK     0     -10.370  -6.651  -1.627  0.00  0.00           H+0
HETATM  119  H   UNK     0     -10.831  -3.085   0.784  0.00  0.00           H+0
HETATM  120  H   UNK     0     -12.489  -1.539   1.346  0.00  0.00           H+0
HETATM  121  H   UNK     0     -12.063   0.248   2.596  0.00  0.00           H+0
HETATM  122  H   UNK     0     -10.628   0.765   1.653  0.00  0.00           H+0
HETATM  123  H   UNK     0     -10.493  -0.608   2.844  0.00  0.00           H+0
HETATM  124  H   UNK     0     -13.507   0.608   0.444  0.00  0.00           H+0
HETATM  125  H   UNK     0     -12.051   1.441  -2.063  0.00  0.00           H+0
HETATM  126  H   UNK     0     -13.977   3.174  -2.135  0.00  0.00           H+0
HETATM  127  H   UNK     0     -14.768   2.338  -0.797  0.00  0.00           H+0
HETATM  128  H   UNK     0     -12.887   2.736   0.710  0.00  0.00           H+0
HETATM  129  H   UNK     0     -13.565   4.288   0.065  0.00  0.00           H+0
HETATM  130  H   UNK     0     -11.044   2.884  -1.019  0.00  0.00           H+0
HETATM  131  H   UNK     0     -11.775   4.415  -1.635  0.00  0.00           H+0
HETATM  132  H   UNK     0      -9.574   5.851   0.538  0.00  0.00           H+0
HETATM  133  H   UNK     0     -14.377   0.541  -4.556  0.00  0.00           H+0
HETATM  134  H   UNK     0      -5.367   0.344   0.426  0.00  0.00           H+0
HETATM  135  H   UNK     0      -3.581   0.820  -1.080  0.00  0.00           H+0
HETATM  136  H   UNK     0      -3.759  -0.829  -1.898  0.00  0.00           H+0
HETATM  137  H   UNK     0      -4.898   0.476  -2.232  0.00  0.00           H+0
HETATM  138  H   UNK     0      -6.721   0.057  -1.363  0.00  0.00           H+0
HETATM  139  H   UNK     0       3.708   0.794   1.950  0.00  0.00           H+0
HETATM  140  H   UNK     0       1.873   1.567   2.394  0.00  0.00           H+0
HETATM  141  H   UNK     0       4.425  -2.822   2.970  0.00  0.00           H+0
CONECT    1    2   71   72   73                                             
CONECT    2    1    3   74   75                                             
CONECT    3    2    4   76   77                                             
CONECT    4    3    5   78   79                                             
CONECT    5    4    6   80   81                                             
CONECT    6    5    7   82   83                                             
CONECT    7    6    8   84   85                                             
CONECT    8    7    9   86   87                                             
CONECT    9    8   10   88   89                                             
CONECT   10    9   11   90   91                                             
CONECT   11   10   12   92   93                                             
CONECT   12   11   13   14   94                                             
CONECT   13   12   95                                                       
CONECT   14   12   15   96   97                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   98                                                  
CONECT   18   17   19   99  100                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22  101                                                  
CONECT   22   21   23   66  102                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26  103                                                  
CONECT   26   25   27   29  104                                             
CONECT   27   26   28  105  106                                             
CONECT   28   27  107                                                       
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32  108                                                  
CONECT   32   31   33   63  109                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36  110                                                  
CONECT   36   35   37   44  111                                             
CONECT   37   36   38  112  113                                             
CONECT   38   37   39  114  115                                             
CONECT   39   38   40  116  117                                             
CONECT   40   39   41   42                                                  
CONECT   41   40  118                                                       
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   36   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47  119                                                  
CONECT   47   46   48   49  120                                             
CONECT   48   47  121  122  123                                             
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52  124                                                  
CONECT   52   51   53   60  125                                             
CONECT   53   52   54  126  127                                             
CONECT   54   53   55  128  129                                             
CONECT   55   54   56  130  131                                             
CONECT   56   55   57   58                                                  
CONECT   57   56  132                                                       
CONECT   58   56   59                                                       
CONECT   59   58                                                            
CONECT   60   52   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60  133                                                       
CONECT   63   32   64   65  134                                             
CONECT   64   63  135  136  137                                             
CONECT   65   63  138                                                       
CONECT   66   22   67   68  139                                             
CONECT   67   66  140                                                       
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68  141                                                       
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    2                                                            
CONECT   75    2                                                            
CONECT   76    3                                                            
CONECT   77    3                                                            
CONECT   78    4                                                            
CONECT   79    4                                                            
CONECT   80    5                                                            
CONECT   81    5                                                            
CONECT   82    6                                                            
CONECT   83    6                                                            
CONECT   84    7                                                            
CONECT   85    7                                                            
CONECT   86    8                                                            
CONECT   87    8                                                            
CONECT   88    9                                                            
CONECT   89    9                                                            
CONECT   90   10                                                            
CONECT   91   10                                                            
CONECT   92   11                                                            
CONECT   93   11                                                            
CONECT   94   12                                                            
CONECT   95   13                                                            
CONECT   96   14                                                            
CONECT   97   14                                                            
CONECT   98   17                                                            
CONECT   99   18                                                            
CONECT  100   18                                                            
CONECT  101   21                                                            
CONECT  102   22                                                            
CONECT  103   25                                                            
CONECT  104   26                                                            
CONECT  105   27                                                            
CONECT  106   27                                                            
CONECT  107   28                                                            
CONECT  108   31                                                            
CONECT  109   32                                                            
CONECT  110   35                                                            
CONECT  111   36                                                            
CONECT  112   37                                                            
CONECT  113   37                                                            
CONECT  114   38                                                            
CONECT  115   38                                                            
CONECT  116   39                                                            
CONECT  117   39                                                            
CONECT  118   41                                                            
CONECT  119   46                                                            
CONECT  120   47                                                            
CONECT  121   48                                                            
CONECT  122   48                                                            
CONECT  123   48                                                            
CONECT  124   51                                                            
CONECT  125   52                                                            
CONECT  126   53                                                            
CONECT  127   53                                                            
CONECT  128   54                                                            
CONECT  129   54                                                            
CONECT  130   55                                                            
CONECT  131   55                                                            
CONECT  132   57                                                            
CONECT  133   62                                                            
CONECT  134   63                                                            
CONECT  135   64                                                            
CONECT  136   64                                                            
CONECT  137   64                                                            
CONECT  138   65                                                            
CONECT  139   66                                                            
CONECT  140   67                                                            
CONECT  141   70                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  280    0
END

RDKit          3D

141140  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-{[(2S)-2-{[(2R)-2-{[(2R,3R)-2-{[(2S)-2-{[(2R,3R)-3-carboxy-2-[(2-{[(3R)-1,3-dihydroxytetradecylidene]amino}-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-5-[hydroxy(nitroso)amino]pentylidene]amino}-1-hydroxypropylidene]amino}-5-[hydroxy(nitroso)amino]pentanoate	Generator

Chemical Formula

C₄₀H₇₁N₁₁O₁₉

Average Mass

1010.0660 Da

Monoisotopic Mass

1009.49277 Da

IUPAC Name

(2R)-2-[(2S)-2-[(2R)-2-[(2R,3R)-2-[(2S)-2-[(2R,3R)-3-carboxy-3-hydroxy-2-[2-(3-hydroxytetradecanamido)acetamido]propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-5-[hydroxy(nitroso)amino]pentanamido]propanamido]-5-[hydroxy(nitroso)amino]pentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC[C@@H](O)CC(=O)NCC(=O)N[C@H]([C@@H](O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCCN(O)N=O)C(=O)N[C@@H](C)C(=O)N[C@H](CCCN(O)N=O)C(O)=O

InChI Identifier

InChI=1S/C40H71N11O19/c1-4-5-6-7-8-9-10-11-12-15-25(54)20-29(55)41-21-30(56)46-32(33(57)40(65)66)38(62)45-28(22-52)36(60)47-31(24(3)53)37(61)43-26(16-13-18-50(69)48-67)35(59)42-23(2)34(58)44-27(39(63)64)17-14-19-51(70)49-68/h23-28,31-33,52-54,57,69-70H,4-22H2,1-3H3,(H,41,55)(H,42,59)(H,43,61)(H,44,58)(H,45,62)(H,46,56)(H,47,60)(H,63,64)(H,65,66)/t23-,24+,25+,26+,27+,28-,31+,32+,33+/m0/s1

InChI Key

KOWVQDYFCAUUBM-CRXOGFNASA-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
Paraburkholderia megapolitana	NPAtlas	31276269

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	0.78	ALOGPS
logP	-3.5	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	465.02 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	240.29 m³·mol⁻¹	ChemAxon
Polarizability	102.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA025685

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Megapolibactin C (NP0020032)

MOL for NP0020032 (Megapolibactin C)

3D MOL for NP0020032 (Megapolibactin C)

3D SDF for NP0020032 (Megapolibactin C)

3D-SDF for NP0020032 (Megapolibactin C)

PDB for NP0020032 (Megapolibactin C)

3D PDB for NP0020032 (Megapolibactin C)

SMILES for NP0020032 (Megapolibactin C)

INCHI for NP0020032 (Megapolibactin C)

Structure for NP0020032 (Megapolibactin C)

3D Structure for NP0020032 (Megapolibactin C)