NP-MRD: Showing NP-Card for Serinocyclin B (NP0007432)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 04:19:09 UTC

Updated at

2021-07-15 16:57:34 UTC

NP-MRD ID

NP0007432

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Serinocyclin B

Provided By

NPAtlas

Description

(3'S,6'R,13'R,16'S,23'R,24'aS)-6'-(4-aminobutyl)-1',4',7',11',14',17',23'-heptahydroxy-3',13',16'-tris(hydroxymethyl)-6',9',10',13',16',20',22',23',24',24'a-decahydro-3'H-spiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosane]-20'-one belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Serinocyclin B is found in Metarhizium acridum and Metarhizium anisopliae. Serinocyclin B was first documented in 2007 (PMID: 18044842). Based on a literature review very few articles have been published on (3'S,6'R,13'R,16'S,23'R,24'aS)-6'-(4-aminobutyl)-1',4',7',11',14',17',23'-heptahydroxy-3',13',16'-tris(hydroxymethyl)-6',9',10',13',16',20',22',23',24',24'a-decahydro-3'H-spiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosane]-20'-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119513D          

 90 92  0  0  0  0            999 V2000
    8.0359   -0.0781   -1.2778 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.3783    0.0409    0.0008 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9073   -0.4029   -0.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1761    0.4481   -1.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7452    0.1474   -1.2804 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8277    0.2609   -0.1208 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0999   -0.5963    1.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252   -1.9905    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -2.5833    1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -2.8881    0.7770 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4535   -4.3245    0.7651 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1212   -4.6217    1.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -2.6741   -0.4559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -3.1693   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -3.7552   -1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -3.0978    0.1805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3360   -4.2426    1.1675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5871   -5.3762    0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0709   -6.4522    0.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -4.7784   -0.6856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4870   -3.3352   -0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -2.3134   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -2.4066   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761   -1.0961   -0.3556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0823   -1.3581    0.4646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8210   -0.9359    1.0742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9740   -0.0415   -1.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    1.2773   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    1.6549   -2.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    2.3737   -0.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2894    2.3127    0.1889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1840    2.4347   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    3.6736   -0.9942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    4.6040   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    4.9901   -1.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838    5.2355    0.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4208    4.4862    1.5960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0308    5.3572    2.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    5.6027    0.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    4.6364    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    4.9816    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    3.2032   -0.0936 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0987    2.7994   -1.1403 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3627    2.7534   -0.4296 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    1.7005    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.9494    1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353   -0.9044   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.1953   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442    1.1296    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -0.4674    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -1.4693   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.2959    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    1.5244   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.2646   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.7147   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -0.9311   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    0.1096   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -0.0945    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -2.8430    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -4.4797   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921   -5.0013    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -5.5558    2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -2.1291   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -2.1688    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -4.4879    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -4.0827    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -5.6063   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -6.0983    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132   -5.1666   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -5.1170   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706   -2.4447    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9531   -0.7429    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    0.0951    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -1.6761    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -0.3710   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    2.2229    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338    3.2567    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790    1.4992    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0005    1.8828   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5917    3.9393   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    6.1986    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    3.6089    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    4.2933    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    5.9810    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    6.5990   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    2.6423    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    2.9778   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    1.8164   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    3.5342   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    3.6332   -0.5137 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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45  6  1  0  0  0  0
 21 16  1  0  0  0  0
 26 24  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2 49  1  0  0  0  0
  2 50  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6 57  1  6  0  0  0
  7 58  1  0  0  0  0
 10 59  1  1  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 62  1  0  0  0  0
 13 63  1  0  0  0  0
 16 64  1  1  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 18 67  1  6  0  0  0
 19 68  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 75  1  0  0  0  0
 30 76  1  1  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 36 81  1  1  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 38 84  1  0  0  0  0
 39 85  1  0  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 43 88  1  0  0  0  0
 43 89  1  0  0  0  0
 44 90  1  0  0  0  0
M  END

     RDKit          3D

 90 92  0  0  0  0  0  0  0  0999 V2000
    8.0359   -0.0781   -1.2778 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    0.0409    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073   -0.4029   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.4481   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.1474   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    0.2609   -0.1208 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0999   -0.5963    1.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252   -1.9905    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -2.5833    1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -2.8881    0.7770 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4535   -4.3245    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212   -4.6217    1.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -2.6741   -0.4559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -3.1693   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -3.7552   -1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -3.0978    0.1805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3360   -4.2426    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -5.3762    0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0709   -6.4522    0.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -4.7784   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -3.3352   -0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -2.3134   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -2.4066   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761   -1.0961   -0.3556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0823   -1.3581    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210   -0.9359    1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740   -0.0415   -1.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    1.2773   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    1.6549   -2.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    2.3737   -0.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2894    2.3127    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1840    2.4347   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    3.6736   -0.9942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    4.6040   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    4.9901   -1.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838    5.2355    0.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4208    4.4862    1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    5.3572    2.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    5.6027    0.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    4.6364    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    4.9816    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    3.2032   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987    2.7994   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.7534   -0.4296 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    1.7005    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.9494    1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353   -0.9044   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.1953   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442    1.1296    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -0.4674    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -1.4693   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.2959    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    1.5244   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.2646   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.7147   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -0.9311   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    0.1096   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -0.0945    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -2.8430    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -4.4797   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921   -5.0013    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -5.5558    2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -2.1291   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -2.1688    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -4.4879    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -4.0827    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -5.6063   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -6.0983    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132   -5.1666   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -5.1170   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706   -2.4447    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9531   -0.7429    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    0.0951    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -1.6761    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -0.3710   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    2.2229    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338    3.2567    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790    1.4992    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0005    1.8828   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5917    3.9393   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    6.1986    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    3.6089    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    4.2933    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    5.9810    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    6.5990   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    2.6423    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    2.9778   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    1.8164   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    3.5342   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    3.6332   -0.5137 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 22  1  1
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45  6  1  0
 21 16  1  0
 26 24  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  6
  7 58  1  0
 10 59  1  1
 11 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 16 64  1  1
 17 65  1  0
 17 66  1  0
 18 67  1  6
 19 68  1  0
 20 69  1  0
 20 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 30 76  1  1
 31 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
 36 81  1  1
 37 82  1  0
 37 83  1  0
 38 84  1  0
 39 85  1  0
 42 86  1  0
 42 87  1  0
 43 88  1  0
 43 89  1  0
 44 90  1  0
M  END


  Mrv1652307012119513D          

 90 92  0  0  0  0            999 V2000
    8.0359   -0.0781   -1.2778 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.3783    0.0409    0.0008 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9073   -0.4029   -0.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1761    0.4481   -1.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7452    0.1474   -1.2804 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8277    0.2609   -0.1208 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0999   -0.5963    1.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252   -1.9905    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -2.5833    1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -2.8881    0.7770 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4535   -4.3245    0.7651 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1212   -4.6217    1.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -2.6741   -0.4559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -3.1693   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -3.7552   -1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -3.0978    0.1805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3360   -4.2426    1.1675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5871   -5.3762    0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0709   -6.4522    0.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -4.7784   -0.6856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4870   -3.3352   -0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -2.3134   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -2.4066   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761   -1.0961   -0.3556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0823   -1.3581    0.4646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8210   -0.9359    1.0742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9740   -0.0415   -1.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    1.2773   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    1.6549   -2.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    2.3737   -0.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2894    2.3127    0.1889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1840    2.4347   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    3.6736   -0.9942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    4.6040   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    4.9901   -1.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838    5.2355    0.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4208    4.4862    1.5960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0308    5.3572    2.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    5.6027    0.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    4.6364    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    4.9816    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    3.2032   -0.0936 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0987    2.7994   -1.1403 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3627    2.7534   -0.4296 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    1.7005    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.9494    1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353   -0.9044   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.1953   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442    1.1296    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -0.4674    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -1.4693   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.2959    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    1.5244   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.2646   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.7147   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -0.9311   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    0.1096   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -0.0945    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -2.8430    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -4.4797   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921   -5.0013    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -5.5558    2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -2.1291   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -2.1688    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -4.4879    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -4.0827    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -5.6063   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -6.0983    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132   -5.1666   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -5.1170   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706   -2.4447    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9531   -0.7429    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    0.0951    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -1.6761    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -0.3710   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    2.2229    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338    3.2567    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790    1.4992    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0005    1.8828   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5917    3.9393   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    6.1986    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    3.6089    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    4.2933    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    5.9810    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    6.5990   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    2.6423    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    2.9778   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    1.8164   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    3.5342   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    3.6332   -0.5137 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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45  6  1  0  0  0  0
 21 16  1  0  0  0  0
 26 24  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2 49  1  0  0  0  0
  2 50  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6 57  1  6  0  0  0
  7 58  1  0  0  0  0
 10 59  1  1  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 62  1  0  0  0  0
 13 63  1  0  0  0  0
 16 64  1  1  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 18 67  1  6  0  0  0
 19 68  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 75  1  0  0  0  0
 30 76  1  1  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 36 81  1  1  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 38 84  1  0  0  0  0
 39 85  1  0  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 43 88  1  0  0  0  0
 43 89  1  0  0  0  0
 44 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007432

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C3(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])O[H])C([H])([H])C3([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N8O11/c28-7-2-1-3-15-21(41)29-8-4-20(40)30-16(11-36)22(42)32-18(13-38)24(44)34-27(5-6-27)26(46)35-10-14(39)9-19(35)25(45)33-17(12-37)23(43)31-15/h14-19,36-39H,1-13,28H2,(H,29,41)(H,30,40)(H,31,43)(H,32,42)(H,33,45)(H,34,44)/t14-,15-,16-,17+,18+,19+/m1/s1

> <INCHI_KEY>
GWGAXRUGGRQBFQ-VWQYPGANSA-N

> <FORMULA>
C27H44N8O11

> <MOLECULAR_WEIGHT>
656.694

> <EXACT_MASS>
656.312954269

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.81610198093101

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3'S,6'R,13'R,16'S,23'R,24'aS)-6'-(4-aminobutyl)-23'-hydroxy-3',13',16'-tris(hydroxymethyl)-docosahydro-1'H-spiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosane]-1',4',7',11',14',17',20'-heptone

> <ALOGPS_LOGP>
-3.12

> <JCHEM_LOGP>
-8.401430076668147

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.617979691854764

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.216312523584227

> <JCHEM_PKA_STRONGEST_BASIC>
10.158623356791363

> <JCHEM_POLAR_SURFACE_AREA>
301.8499999999999

> <JCHEM_REFRACTIVITY>
154.99470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3'S,6'R,13'R,16'S,23'R,24'aS)-6'-(4-aminobutyl)-23'-hydroxy-3',13',16'-tris(hydroxymethyl)-hexadecahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosane]-1',4',7',11',14',17',20'-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 92  0  0  0  0  0  0  0  0999 V2000
    8.0359   -0.0781   -1.2778 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    0.0409    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073   -0.4029   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.4481   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.1474   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    0.2609   -0.1208 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0999   -0.5963    1.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252   -1.9905    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -2.5833    1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -2.8881    0.7770 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4535   -4.3245    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212   -4.6217    1.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -2.6741   -0.4559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -3.1693   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -3.7552   -1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -3.0978    0.1805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3360   -4.2426    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -5.3762    0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0709   -6.4522    0.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -4.7784   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -3.3352   -0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -2.3134   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -2.4066   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761   -1.0961   -0.3556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0823   -1.3581    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210   -0.9359    1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740   -0.0415   -1.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    1.2773   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    1.6549   -2.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    2.3737   -0.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2894    2.3127    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1840    2.4347   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    3.6736   -0.9942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    4.6040   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    4.9901   -1.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838    5.2355    0.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4208    4.4862    1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    5.3572    2.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    5.6027    0.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    4.6364    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    4.9816    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    3.2032   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987    2.7994   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.7534   -0.4296 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    1.7005    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.9494    1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353   -0.9044   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.1953   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442    1.1296    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -0.4674    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -1.4693   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.2959    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    1.5244   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.2646   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.7147   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -0.9311   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    0.1096   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -0.0945    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -2.8430    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -4.4797   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921   -5.0013    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -5.5558    2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -2.1291   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -2.1688    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -4.4879    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -4.0827    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -5.6063   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -6.0983    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132   -5.1666   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -5.1170   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706   -2.4447    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9531   -0.7429    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    0.0951    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -1.6761    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -0.3710   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    2.2229    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338    3.2567    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790    1.4992    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0005    1.8828   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5917    3.9393   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    6.1986    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    3.6089    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    4.2933    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    5.9810    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    6.5990   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    2.6423    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    2.9778   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    1.8164   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    3.5342   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    3.6332   -0.5137 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 22  1  1
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45  6  1  0
 21 16  1  0
 26 24  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  6
  7 58  1  0
 10 59  1  1
 11 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 16 64  1  1
 17 65  1  0
 17 66  1  0
 18 67  1  6
 19 68  1  0
 20 69  1  0
 20 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 30 76  1  1
 31 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
 36 81  1  1
 37 82  1  0
 37 83  1  0
 38 84  1  0
 39 85  1  0
 42 86  1  0
 42 87  1  0
 43 88  1  0
 43 89  1  0
 44 90  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  N   UNK     0       8.036  -0.078  -1.278  0.00  0.00           N+0
HETATM    2  C   UNK     0       7.378   0.041   0.001  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.907  -0.403  -0.083  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.176   0.448  -1.068  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.745   0.147  -1.280  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.828   0.261  -0.121  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.100  -0.596   1.001  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.025  -1.990   1.074  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.100  -2.583   1.460  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.897  -2.888   0.777  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.454  -4.324   0.765  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.121  -4.622   1.935  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.224  -2.674  -0.456  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.068  -3.169  -0.707  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.279  -3.755  -1.836  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.230  -3.098   0.181  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.336  -4.243   1.167  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.587  -5.376   0.168  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.071  -6.452   0.902  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.661  -4.778  -0.686  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.487  -3.335  -0.569  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.318  -2.313  -1.064  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.754  -2.407  -2.268  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.776  -1.096  -0.356  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.082  -1.358   0.465  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.821  -0.936   1.074  0.00  0.00           C+0
HETATM   27  N   UNK     0      -3.974  -0.042  -1.318  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.575   1.277  -1.320  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.822   1.655  -2.298  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.874   2.374  -0.356  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.289   2.313   0.189  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.184   2.435  -0.867  0.00  0.00           O+0
HETATM   33  N   UNK     0      -3.770   3.674  -0.994  0.00  0.00           N+0
HETATM   34  C   UNK     0      -2.733   4.604  -0.894  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.153   4.990  -1.978  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.184   5.236   0.326  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.421   4.486   1.596  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.031   5.357   2.644  0.00  0.00           O+0
HETATM   39  N   UNK     0      -0.791   5.603   0.146  0.00  0.00           N+0
HETATM   40  C   UNK     0       0.260   4.636   0.235  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.411   4.982   0.600  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.050   3.203  -0.094  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.099   2.799  -1.140  0.00  0.00           C+0
HETATM   44  N   UNK     0       2.363   2.753  -0.430  0.00  0.00           N+0
HETATM   45  C   UNK     0       2.855   1.700   0.330  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.361   1.949   1.474  0.00  0.00           O+0
HETATM   47  H   UNK     0       7.635  -0.904  -1.774  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.067  -0.195  -1.077  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.344   1.130   0.279  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.914  -0.467   0.805  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.849  -1.469  -0.417  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.532  -0.296   0.951  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.390   1.524  -0.873  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.685   0.265  -2.064  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.398   0.715  -2.173  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.700  -0.931  -1.632  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.752   0.110  -0.420  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.397  -0.095   1.907  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.224  -2.843   1.664  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.078  -4.480  -0.140  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.592  -5.001   0.662  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.974  -5.556   2.244  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.714  -2.129  -1.215  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.224  -2.169   0.731  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.457  -4.488   1.728  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.231  -4.083   1.784  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.657  -5.606  -0.375  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.566  -6.098   1.704  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.613  -5.167  -0.337  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.450  -5.117  -1.734  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.371  -2.445   0.584  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.953  -0.743   0.269  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.655   0.095   1.492  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.327  -1.676   1.734  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.530  -0.371  -2.178  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.211   2.223   0.492  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.434   3.257   0.794  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.479   1.499   0.879  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.000   1.883  -0.685  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.592   3.939  -1.620  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.774   6.199   0.436  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.756   3.609   1.728  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.480   4.293   1.722  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.343   5.981   2.304  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.572   6.599  -0.053  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.254   2.642   0.857  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.923   2.978  -0.525  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.901   1.816  -1.565  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.123   3.534  -1.968  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.957   3.633  -0.514  0.00  0.00           H+0
CONECT    1    2   47   48                                                  
CONECT    2    1    3   49   50                                             
CONECT    3    2    4   51   52                                             
CONECT    4    3    5   53   54                                             
CONECT    5    4    6   55   56                                             
CONECT    6    5    7   45   57                                             
CONECT    7    6    8   58                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13   59                                             
CONECT   11   10   12   60   61                                             
CONECT   12   11   62                                                       
CONECT   13   10   14   63                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21   64                                             
CONECT   17   16   18   65   66                                             
CONECT   18   17   19   20   67                                             
CONECT   19   18   68                                                       
CONECT   20   18   21   69   70                                             
CONECT   21   20   22   16                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27   26                                             
CONECT   25   24   26   71   72                                             
CONECT   26   25   24   73   74                                             
CONECT   27   24   28   75                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33   76                                             
CONECT   31   30   32   77   78                                             
CONECT   32   31   79                                                       
CONECT   33   30   34   80                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   39   81                                             
CONECT   37   36   38   82   83                                             
CONECT   38   37   84                                                       
CONECT   39   36   40   85                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   86   87                                             
CONECT   43   42   44   88   89                                             
CONECT   44   43   45   90                                                  
CONECT   45   44   46    6                                                  
CONECT   46   45                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   42                                                            
CONECT   87   42                                                            
CONECT   88   43                                                            
CONECT   89   43                                                            
CONECT   90   44                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  184    0
END

RDKit          3D

90 92  0  0  0  0  0  0  0  0999 V2000
    8.0359   -0.0781   -1.2778 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    0.0409    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073   -0.4029   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.4481   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.1474   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    0.2609   -0.1208 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0999   -0.5963    1.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252   -1.9905    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -2.5833    1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -2.8881    0.7770 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4535   -4.3245    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212   -4.6217    1.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -2.6741   -0.4559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -3.1693   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -3.7552   -1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -3.0978    0.1805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3360   -4.2426    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -5.3762    0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0709   -6.4522    0.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -4.7784   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -3.3352   -0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -2.3134   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -2.4066   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761   -1.0961   -0.3556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0823   -1.3581    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210   -0.9359    1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740   -0.0415   -1.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    1.2773   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    1.6549   -2.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    2.3737   -0.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2894    2.3127    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1840    2.4347   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    3.6736   -0.9942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    4.6040   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    4.9901   -1.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838    5.2355    0.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4208    4.4862    1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    5.3572    2.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    5.6027    0.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    4.6364    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    4.9816    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    3.2032   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987    2.7994   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.7534   -0.4296 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    1.7005    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.9494    1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353   -0.9044   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.1953   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442    1.1296    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -0.4674    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -1.4693   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.2959    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    1.5244   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.2646   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.7147   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -0.9311   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    0.1096   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -0.0945    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -2.8430    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -4.4797   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921   -5.0013    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -5.5558    2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -2.1291   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -2.1688    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -4.4879    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -4.0827    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -5.6063   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -6.0983    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132   -5.1666   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -5.1170   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706   -2.4447    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9531   -0.7429    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    0.0951    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -1.6761    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -0.3710   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    2.2229    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338    3.2567    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790    1.4992    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0005    1.8828   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5917    3.9393   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    6.1986    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    3.6089    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    4.2933    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    5.9810    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    6.5990   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    2.6423    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    2.9778   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    1.8164   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    3.5342   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    3.6332   -0.5137 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 22  1  1
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45  6  1  0
 21 16  1  0
 26 24  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  6
  7 58  1  0
 10 59  1  1
 11 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 16 64  1  1
 17 65  1  0
 17 66  1  0
 18 67  1  6
 19 68  1  0
 20 69  1  0
 20 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 30 76  1  1
 31 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
 36 81  1  1
 37 82  1  0
 37 83  1  0
 38 84  1  0
 39 85  1  0
 42 86  1  0
 42 87  1  0
 43 88  1  0
 43 89  1  0
 44 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄N₈O₁₁

Average Mass

656.6940 Da

Monoisotopic Mass

656.31295 Da

IUPAC Name

(3'S,6'R,13'R,16'S,23'R,24'aS)-6'-(4-aminobutyl)-23'-hydroxy-3',13',16'-tris(hydroxymethyl)-docosahydro-1'H-spiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosane]-1',4',7',11',14',17',20'-heptone

Traditional Name

(3'S,6'R,13'R,16'S,23'R,24'aS)-6'-(4-aminobutyl)-23'-hydroxy-3',13',16'-tris(hydroxymethyl)-hexadecahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosane]-1',4',7',11',14',17',20'-heptone

CAS Registry Number

Not Available

SMILES

NCCCC[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C2(CC2)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)CCNC1=O

InChI Identifier

InChI=1S/C27H44N8O11/c28-7-2-1-3-15-21(41)29-8-4-20(40)30-16(11-36)22(42)32-18(13-38)24(44)34-27(5-6-27)26(46)35-10-14(39)9-19(35)25(45)33-17(12-37)23(43)31-15/h14-19,36-39H,1-13,28H2,(H,29,41)(H,30,40)(H,31,43)(H,32,42)(H,33,45)(H,34,44)/t14-,15-,16-,17+,18+,19+/m1/s1

InChI Key

GWGAXRUGGRQBFQ-VWQYPGANSA-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
Metarhizium acridum	LOTUS Database	35616633
Metarhizium anisopliae	NPAtlas	18044842

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-oligopeptide
Macrolactam
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Organooxygen compound
Primary alcohol
Primary amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	-3.1	ALOGPS
logP	-8.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	10.16	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	301.85 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	154.99 m³·mol⁻¹	ChemAxon
Polarizability	64.82 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

NPA016948

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440433

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24762345

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Krasnoff SB, Keresztes I, Gillilan RE, Szebenyi DM, Donzelli BG, Churchill AC, Gibson DM: Serinocyclins A and B, cyclic heptapeptides from Metarhizium anisopliae. J Nat Prod. 2007 Dec;70(12):1919-24. doi: 10.1021/np070407i. Epub 2007 Nov 29. [PubMed:18044842 ]

Showing NP-Card for Serinocyclin B (NP0007432)

MOL for NP0007432 (Serinocyclin B)

3D MOL for NP0007432 (Serinocyclin B)

3D SDF for NP0007432 (Serinocyclin B)

3D-SDF for NP0007432 (Serinocyclin B)

PDB for NP0007432 (Serinocyclin B)

3D PDB for NP0007432 (Serinocyclin B)

SMILES for NP0007432 (Serinocyclin B)

INCHI for NP0007432 (Serinocyclin B)

Structure for NP0007432 (Serinocyclin B)

3D Structure for NP0007432 (Serinocyclin B)