NP-MRD: Showing NP-Card for Rimocidin (NP0023533)

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Record Information

Version

2.0

Created at

2021-01-06 08:36:18 UTC

Updated at

2021-07-15 17:42:00 UTC

NP-MRD ID

NP0023533

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rimocidin

Provided By

NPAtlas

Description

Rimocidin is found in Streptomyces diastaticus, Streptomyces mauvecolor and Streptomyces rimosus. Rimocidin was first documented in 1976 (PMID: 931803). Based on a literature review very few articles have been published on (1R,3S,9R,10S,13R,15Z,17Z,19Z,21Z,23R,25S,26R,27S)-23-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]Nonacosa-15,17,19,21-tetraene-26-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108193D          

115117  0  0  0  0            999 V2000
   -4.9440   -4.7844    2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -4.5560    1.1404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7404   -3.4048    0.3366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9464   -3.1628   -0.9278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4982   -2.7942   -0.6427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3535   -1.8739    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -2.0773    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -2.9045    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848   -2.8668    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -1.6481   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -0.4491   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -0.1252    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -0.4219    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -0.2134    0.8843 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8507   -1.3933    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -1.9458   -0.3313 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5398   -3.2150   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -3.7031   -1.7271 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1132   -4.6846   -2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820   -4.3147   -1.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0266   -4.7449   -2.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -3.2896   -0.6338 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4295   -3.7230    0.7339 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.5523   -1.9100   -0.6680 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1972   -1.1325    0.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    0.9326    1.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1244    2.2086    1.5971 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2528    2.4318    0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    3.4248    0.9104 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6617    3.0353    2.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    3.6087   -0.2081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9845    3.9957    0.3304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8802    4.7790    1.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    4.8125   -0.7089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7008    3.9795   -1.4746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0879    4.0830   -0.9389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4619    3.0921    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    3.4909    0.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151    1.6830    0.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0871    0.7176   -0.4066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2614    1.4263   -0.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    0.0735   -1.6812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8290    0.9780   -2.8834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2127    1.4364   -3.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519   -1.2599   -1.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957   -1.2623   -2.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5662   -2.4083   -1.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    4.7462    1.1726 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3814    4.6263    1.8280 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1434    5.7439    1.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    3.3688    1.5478 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2448    3.1965    2.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    4.0430    3.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1111    2.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058   -4.5354    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860   -5.8716    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335   -4.1782    3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -5.4988    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -4.4709    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722   -2.5097    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7487   -3.7371    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546   -4.2107   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -2.3697   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -3.7311   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677   -0.9895    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   -1.5949    2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035   -3.5659    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -3.7536   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -1.6837   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    0.2802   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    0.3846    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672   -0.8285    2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -0.0040   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -1.2805   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -2.8413   -2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -5.4191   -2.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -5.2706   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -4.1646   -3.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840   -5.1612   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9220   -5.0751   -2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1690   -3.2079   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6131   -4.7485    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072   -3.2615    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419   -1.4483   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692   -0.6365   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    0.6553    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    1.1471    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    2.2668    2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    3.6548    2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613    2.6257   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    4.3026   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    3.0807    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709    4.6521    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    5.7216   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634    5.2090   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837    2.9647   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    4.3793   -2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535    4.0699   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816    5.1300   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    1.4730   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077    1.4275    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236   -0.1120    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7237    1.3617    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318   -0.0395   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227    0.3812   -3.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199    1.8189   -2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0207    0.9576   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2266    2.5495   -3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377    1.2558   -4.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805    5.3333    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    5.3205    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    4.7240    2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0873    5.6545    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    3.3999    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1014    2.2619    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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 29 48  1  0  0  0  0
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 47  4  1  0  0  0  0
 24 16  1  0  0  0  0
 51 27  1  0  0  0  0
  1 55  1  0  0  0  0
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  2 58  1  0  0  0  0
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  4 62  1  6  0  0  0
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  7 66  1  0  0  0  0
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 16 74  1  6  0  0  0
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 51114  1  6  0  0  0
 54115  1  0  0  0  0
M  END

     RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
   -4.9440   -4.7844    2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -4.5560    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404   -3.4048    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -3.1628   -0.9278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4982   -2.7942   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -1.8739    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -2.0773    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -2.9045    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848   -2.8668    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -1.6481   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -0.4491   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -0.1252    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -0.4219    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -0.2134    0.8843 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8507   -1.3933    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -1.9458   -0.3313 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5398   -3.2150   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -3.7031   -1.7271 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1132   -4.6846   -2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820   -4.3147   -1.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0266   -4.7449   -2.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -3.2896   -0.6338 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108193D          

115117  0  0  0  0            999 V2000
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    7.1014    2.2619    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0023533

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])[C@@]([H])(O[H])C([H])([H])[C@]2(O[H])O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])[H])[C@]1([H])O[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H61NO14/c1-4-14-26-17-11-9-7-6-8-10-12-18-27(53-38-35(46)33(40)34(45)23(3)51-38)20-31-32(36(47)48)30(44)22-39(50,54-31)21-25(42)16-13-15-24(41)19-29(43)28(5-2)37(49)52-26/h6-12,18,23,25-35,38,42-46,50H,4-5,13-17,19-22,40H2,1-3H3,(H,47,48)/b7-6-,10-8-,11-9-,18-12-/t23-,25+,26-,27+,28+,29-,30+,31+,32-,33+,34-,35+,38+,39-/m1/s1

> <INCHI_KEY>
AWGBZRVEGDNLDZ-QDYWZJHZSA-N

> <FORMULA>
C39H61NO14

> <MOLECULAR_WEIGHT>
767.91

> <EXACT_MASS>
767.409205648

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
80.9725899274589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,9R,10S,13R,15Z,17Z,19Z,21Z,23R,25S,26R,27S)-23-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-0.1198575031629932

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.829816944772928

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6678240363022883

> <JCHEM_PKA_STRONGEST_BASIC>
9.11310637288849

> <JCHEM_POLAR_SURFACE_AREA>
255.75999999999993

> <JCHEM_REFRACTIVITY>
198.97140000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,9R,10S,13R,15Z,17Z,19Z,21Z,23R,25S,26R,27S)-23-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
   -4.9440   -4.7844    2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -4.5560    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404   -3.4048    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -3.1628   -0.9278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4982   -2.7942   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -1.8739    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -2.0773    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -2.9045    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848   -2.8668    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -1.6481   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -0.4491   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -0.1252    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -0.4219    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -0.2134    0.8843 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8507   -1.3933    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -1.9458   -0.3313 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1132   -4.6846   -2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4295   -3.7230    0.7339 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523   -1.9100   -0.6680 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1972   -1.1325    0.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    0.9326    1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    2.2086    1.5971 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2528    2.4318    0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    3.4248    0.9104 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6617    3.0353    2.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    3.6087   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    3.9957    0.3304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8802    4.7790    1.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    4.8125   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008    3.9795   -1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879    4.0830   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619    3.0921    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    3.4909    0.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151    1.6830    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    0.7176   -0.4066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2614    1.4263   -0.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    0.0735   -1.6812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8290    0.9780   -2.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2127    1.4364   -3.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519   -1.2599   -1.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957   -1.2623   -2.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5662   -2.4083   -1.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    4.7462    1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814    4.6263    1.8280 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1434    5.7439    1.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    3.3688    1.5478 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2448    3.1965    2.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    4.0430    3.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1111    2.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058   -4.5354    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860   -5.8716    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335   -4.1782    3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -5.4988    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -4.4709    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722   -2.5097    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7487   -3.7371    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546   -4.2107   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -2.3697   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -3.7311   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677   -0.9895    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   -1.5949    2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035   -3.5659    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -3.7536   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -1.6837   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    0.2802   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    0.3846    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672   -0.8285    2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -0.0040   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -1.2805   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -2.8413   -2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -5.4191   -2.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -5.2706   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -4.1646   -3.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840   -5.1612   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9220   -5.0751   -2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1690   -3.2079   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6131   -4.7485    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072   -3.2615    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419   -1.4483   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692   -0.6365   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    0.6553    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    1.1471    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    2.2668    2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    3.6548    2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613    2.6257   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    4.3026   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    3.0807    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709    4.6521    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    5.7216   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634    5.2090   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837    2.9647   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    4.3793   -2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535    4.0699   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816    5.1300   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    1.4730   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077    1.4275    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236   -0.1120    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7237    1.3617    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318   -0.0395   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227    0.3812   -3.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199    1.8189   -2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0207    0.9576   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2266    2.5495   -3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377    1.2558   -4.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805    5.3333    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    5.3205    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    4.7240    2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0873    5.6545    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    3.3999    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1014    2.2619    2.2484 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  2  0
 45 47  1  0
 29 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 47  4  1  0
 24 16  1  0
 51 27  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  6
  5 63  1  0
  5 64  1  0
  6 65  1  0
  7 66  1  0
  8 67  1  0
  9 68  1  0
 10 69  1  0
 11 70  1  0
 12 71  1  0
 13 72  1  0
 14 73  1  6
 16 74  1  6
 18 75  1  6
 19 76  1  0
 19 77  1  0
 19 78  1  0
 20 79  1  1
 21 80  1  0
 22 81  1  6
 23 82  1  0
 23 83  1  0
 24 84  1  6
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  1
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  1
 33 93  1  0
 34 94  1  0
 34 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
 39100  1  0
 39101  1  0
 40102  1  1
 41103  1  0
 42104  1  1
 43105  1  0
 43106  1  0
 44107  1  0
 44108  1  0
 44109  1  0
 48110  1  0
 48111  1  0
 49112  1  1
 50113  1  0
 51114  1  6
 54115  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      -4.944  -4.784   2.403  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.141  -4.556   1.140  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.740  -3.405   0.337  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.946  -3.163  -0.928  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.498  -2.794  -0.643  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.353  -1.874   0.484  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.487  -2.077   1.471  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.314  -2.905   1.272  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.385  -2.867   0.161  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.497  -1.648  -0.637  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.276  -0.449  -0.109  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.675  -0.125   1.249  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.879  -0.422   1.708  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.105  -0.213   0.884  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.851  -1.393   0.910  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.076  -1.946  -0.331  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.540  -3.215  -0.504  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.028  -3.703  -1.727  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.113  -4.685  -2.382  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.382  -4.315  -1.408  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.027  -4.745  -2.558  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.169  -3.290  -0.634  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.430  -3.723   0.734  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.552  -1.910  -0.668  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.197  -1.133   0.291  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.908   0.933   1.486  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.124   2.209   1.597  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.253   2.432   0.542  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.381   3.425   0.910  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.662   3.035   2.045  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.375   3.609  -0.208  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.985   3.996   0.330  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.880   4.779   1.478  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.691   4.813  -0.709  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.701   3.979  -1.475  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.088   4.083  -0.939  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.462   3.092   0.075  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.226   3.491   0.973  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.015   1.683   0.122  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.087   0.718  -0.407  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.261   1.426  -0.453  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.659   0.074  -1.681  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.829   0.978  -2.883  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.213   1.436  -3.147  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.252  -1.260  -1.936  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.496  -1.262  -2.209  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.566  -2.408  -1.894  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.051   4.746   1.173  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.381   4.626   1.828  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.143   5.744   1.407  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.132   3.369   1.548  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.245   3.196   2.485  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.428   4.043   3.384  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.099   2.111   2.393  0.00  0.00           O+0
HETATM   55  H   UNK     0      -6.006  -4.535   2.201  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.886  -5.872   2.672  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.534  -4.178   3.248  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.289  -5.499   0.534  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.072  -4.471   1.311  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.772  -2.510   0.991  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.749  -3.737   0.018  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.855  -4.211  -1.383  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.124  -2.370  -1.616  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.932  -3.731  -0.370  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.968  -0.990   0.531  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.714  -1.595   2.417  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.004  -3.566   2.059  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.884  -3.754  -0.169  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.764  -1.684  -1.687  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.227   0.280  -0.735  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.023   0.385   1.917  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.967  -0.829   2.723  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.841  -0.004  -0.152  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.577  -1.281  -1.071  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.170  -2.841  -2.437  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.755  -5.419  -2.945  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.591  -5.271  -1.599  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.412  -4.165  -3.060  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.184  -5.161  -0.706  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.922  -5.075  -2.271  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.169  -3.208  -1.117  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.613  -4.749   0.699  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.307  -3.261   1.046  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.742  -1.448  -1.657  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.969  -0.637  -0.091  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.276   0.655   2.485  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.745   1.147   0.759  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.526   2.267   2.528  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.775   3.655   2.792  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.261   2.626  -0.710  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.745   4.303  -0.990  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.524   3.081   0.584  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.671   4.652   2.064  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.178   5.722  -0.269  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.963   5.209  -1.475  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.284   2.965  -1.531  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.742   4.379  -2.531  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.854   4.070  -1.770  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.182   5.130  -0.522  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.091   1.473  -0.426  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.808   1.428   1.187  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.224  -0.112   0.349  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.724   1.362   0.409  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.532  -0.040  -1.594  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.423   0.381  -3.752  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.120   1.819  -2.770  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.021   0.958  -2.600  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.227   2.550  -3.065  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.438   1.256  -4.240  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.381   5.333   1.851  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.081   5.321   0.218  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.305   4.724   2.952  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.087   5.654   1.692  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.475   3.400   0.478  0.00  0.00           H+0
HETATM  115  H   UNK     0       7.101   2.262   2.248  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   58   59                                             
CONECT    3    2    4   60   61                                             
CONECT    4    3    5   47   62                                             
CONECT    5    4    6   63   64                                             
CONECT    6    5    7   65                                                  
CONECT    7    6    8   66                                                  
CONECT    8    7    9   67                                                  
CONECT    9    8   10   68                                                  
CONECT   10    9   11   69                                                  
CONECT   11   10   12   70                                                  
CONECT   12   11   13   71                                                  
CONECT   13   12   14   72                                                  
CONECT   14   13   15   26   73                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   24   74                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20   75                                             
CONECT   19   18   76   77   78                                             
CONECT   20   18   21   22   79                                             
CONECT   21   20   80                                                       
CONECT   22   20   23   24   81                                             
CONECT   23   22   82   83                                                  
CONECT   24   22   25   16   84                                             
CONECT   25   24   85                                                       
CONECT   26   14   27   86   87                                             
CONECT   27   26   28   51   88                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31   48                                             
CONECT   30   29   89                                                       
CONECT   31   29   32   90   91                                             
CONECT   32   31   33   34   92                                             
CONECT   33   32   93                                                       
CONECT   34   32   35   94   95                                             
CONECT   35   34   36   96   97                                             
CONECT   36   35   37   98   99                                             
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40  100  101                                             
CONECT   40   39   41   42  102                                             
CONECT   41   40  103                                                       
CONECT   42   40   43   45  104                                             
CONECT   43   42   44  105  106                                             
CONECT   44   43  107  108  109                                             
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    4                                                       
CONECT   48   29   49  110  111                                             
CONECT   49   48   50   51  112                                             
CONECT   50   49  113                                                       
CONECT   51   49   52   27  114                                             
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52  115                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   16                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   19                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   36                                                            
CONECT  100   39                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   44                                                            
CONECT  110   48                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   54                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  234    0
END

RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
   -4.9440   -4.7844    2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -4.5560    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404   -3.4048    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -3.1628   -0.9278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4982   -2.7942   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 40102  1  1
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 48110  1  0
 48111  1  0
 49112  1  1
 50113  1  0
 51114  1  6
 54115  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,3S,9R,10S,13R,15Z,17Z,19Z,21Z,23R,25S,26R,27S)-23-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylate	Generator

Chemical Formula

C₃₉H₆₁NO₁₄

Average Mass

767.9100 Da

Monoisotopic Mass

767.40921 Da

IUPAC Name

(1R,3S,9R,10S,13R,15Z,17Z,19Z,21Z,23R,25S,26R,27S)-23-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC[C@@H]1C\C=C/C=C\C=C/C=C\[C@@H](C[C@@H]2O[C@@](O)(C[C@H](O)[C@H]2C(O)=O)C[C@@H](O)CCCC(=O)C[C@@H](O)[C@H](CC)C(=O)O1)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O

InChI Identifier

InChI=1S/C39H61NO14/c1-4-14-26-17-11-9-7-6-8-10-12-18-27(53-38-35(46)33(40)34(45)23(3)51-38)20-31-32(36(47)48)30(44)22-39(50,54-31)21-25(42)16-13-15-24(41)19-29(43)28(5-2)37(49)52-26/h6-12,18,23,25-35,38,42-46,50H,4-5,13-17,19-22,40H2,1-3H3,(H,47,48)/b7-6-,10-8-,11-9-,18-12-/t23-,25+,26-,27+,28+,29-,30+,31+,32-,33+,34-,35+,38+,39-/m1/s1

InChI Key

AWGBZRVEGDNLDZ-QDYWZJHZSA-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 diastaticus	LOTUS Database	35616633
Streptomyces mauvecolor	LOTUS Database	35616633
Streptomyces rimosus	NPAtlas	931803

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	-2.4	ALOGPS
logP	-0.12	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	255.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	198.97 m³·mol⁻¹	ChemAxon
Polarizability	80.97 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA020400

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

52083426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101258710

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Falkowski L, Golik J, Zielinski J, Borowski E: The structure of rimocidin. J Antibiot (Tokyo). 1976 Feb;29(2):197-8. doi: 10.7164/antibiotics.29.197. [PubMed:931803 ]

Showing NP-Card for Rimocidin (NP0023533)

MOL for NP0023533 (Rimocidin)

3D MOL for NP0023533 (Rimocidin)

3D SDF for NP0023533 (Rimocidin)

3D-SDF for NP0023533 (Rimocidin)

PDB for NP0023533 (Rimocidin)

3D PDB for NP0023533 (Rimocidin)

SMILES for NP0023533 (Rimocidin)

INCHI for NP0023533 (Rimocidin)

Structure for NP0023533 (Rimocidin)

3D Structure for NP0023533 (Rimocidin)