NP-MRD: Showing NP-Card for Decatromicin A (NP0003215)

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Record Information

Version

1.0

Created at

2020-12-09 00:31:58 UTC

Updated at

2021-07-15 16:45:49 UTC

NP-MRD ID

NP0003215

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Decatromicin A

Provided By

NPAtlas

Description

Decatromicin A is found in Actinomadura and Actinomadura sp. MK73-NF4. It was first documented in 1999 (PMID: 10726926). Based on a literature review very few articles have been published on (1S,3S,6S,7Z,10Z,13R,16S,17S,18S,21R,22R,23Z)-17-{[(2R,4R,5S,6R)-5-{[(3-chloro-1H-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]Heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117073D          

115121  0  0  0  0            999 V2000
   -6.1953    5.0935   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0839    4.1103   -0.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9293    3.1094   -1.1683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7422    2.2837   -0.8159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9543    0.8155   -1.0537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8838    0.6910   -2.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -0.0932   -2.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -0.4127   -3.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -0.4714   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -1.2778   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -0.8981   -2.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502   -2.4279   -0.5034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6709   -3.5220   -1.2737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9088   -4.8387   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -2.4172    0.9136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4243   -1.3388    1.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -1.2955    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -2.2955    0.4484 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7275   -1.9150   -0.2164 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6585   -1.3974    0.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -0.1122    0.2718 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8198    0.9567    1.2430 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7524    2.1424    0.9677 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5230    3.0947    1.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967    1.6874    1.0872 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9353    2.3510    0.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0060    3.2524    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3048    3.4694    1.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7462    3.9128   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312    3.7544   -2.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3872    4.5073   -2.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    5.1928   -1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7848    4.8070   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5144    5.4093    0.8485 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    0.1959    0.7986 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2476   -0.5273    2.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -0.2036   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645   -3.1725   -0.9611 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5669   -3.5035   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -4.3613   -0.7137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8112   -4.1861   -0.8431 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5496   -2.7609   -0.6794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5287   -2.7399    1.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8611   -2.0776    2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946   -1.7374    2.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2090   -1.6330    1.9948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7793   -0.2867    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8399    0.2230    2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3051    0.5157    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376    0.2894   -0.3930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4505   -1.0558   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2845    1.0970   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1591    2.3818   -1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2390    3.0077   -2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1873    4.1709   -2.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3672    2.2673   -2.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    0.0909   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    0.3567    0.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1004    5.8187   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1709    5.7323    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2130    4.6805   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    4.7013    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1704    3.6249    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010    3.7303   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    2.5994   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    2.4891    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.1849   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -3.0300   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -3.5330   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -5.1780    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -5.1531   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022   -5.6375   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810   -3.3209    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -0.6268    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -0.5087    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -3.1751    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -1.1861   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    0.1416   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    1.4358    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    0.6791    2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    2.6146   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    4.0069    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5808    1.9239    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990    2.1847   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027    3.1349   -2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4187    4.5581   -3.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9833    5.8737   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056   -0.0014    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839    0.1904    2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937   -1.2291    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -1.0789    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -2.9479   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -3.4798   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609   -2.8557    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -4.5447   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195   -4.7806    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.1499   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -4.8733   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -4.5369   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -2.3148   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538   -3.8231    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -2.6522    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463   -1.9147    3.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -1.4903    4.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0319   -2.2198    2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1463   -2.2433    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7852   -0.3959    3.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734    1.2416    3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8630    0.0741    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912    1.5004    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964   -1.5559   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902   -0.8330   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533   -1.7012   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2679    0.6600   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2314    2.2818   -2.0063 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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 15 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  9 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53  3  1  0  0  0  0
 50  5  1  0  0  0  0
 57  5  1  0  0  0  0
 42 12  1  0  0  0  0
 42 18  1  0  0  0  0
 37 21  1  0  0  0  0
 33 29  2  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  2 62  1  0  0  0  0
  2 63  1  0  0  0  0
  3 64  1  6  0  0  0
  4 65  1  0  0  0  0
  4 66  1  0  0  0  0
 11 67  1  0  0  0  0
 13 68  1  0  0  0  0
 13 69  1  0  0  0  0
 14 70  1  0  0  0  0
 14 71  1  0  0  0  0
 14 72  1  0  0  0  0
 15 73  1  1  0  0  0
 16 74  1  0  0  0  0
 17 75  1  0  0  0  0
 18 76  1  1  0  0  0
 19 77  1  6  0  0  0
 21 78  1  6  0  0  0
 22 79  1  0  0  0  0
 22 80  1  0  0  0  0
 23 81  1  6  0  0  0
 24 82  1  0  0  0  0
 25 83  1  1  0  0  0
 26 84  1  0  0  0  0
 30 85  1  0  0  0  0
 31 86  1  0  0  0  0
 32 87  1  0  0  0  0
 35 88  1  6  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 38 92  1  6  0  0  0
 39 93  1  0  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 42100  1  6  0  0  0
 43101  1  0  0  0  0
 43102  1  0  0  0  0
 44103  1  0  0  0  0
 45104  1  0  0  0  0
 46105  1  0  0  0  0
 46106  1  0  0  0  0
 48107  1  0  0  0  0
 48108  1  0  0  0  0
 48109  1  0  0  0  0
 49110  1  0  0  0  0
 51111  1  0  0  0  0
 51112  1  0  0  0  0
 51113  1  0  0  0  0
 52114  1  0  0  0  0
 56115  1  0  0  0  0
M  END

     RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
   -6.1953    5.0935   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0839    4.1103   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293    3.1094   -1.1683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7422    2.2837   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543    0.8155   -1.0537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8838    0.6910   -2.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -0.0932   -2.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -0.4127   -3.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -0.4714   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -1.2778   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -0.8981   -2.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502   -2.4279   -0.5034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6709   -3.5220   -1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -4.8387   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -2.4172    0.9136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4243   -1.3388    1.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -1.2955    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -2.2955    0.4484 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7275   -1.9150   -0.2164 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6585   -1.3974    0.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117073D          

115121  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0003215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])[C@@]2(\C([H])=C(C([H])([H])[H])/C([H])([H])\C([H])=C([H])/C([H])([H])[C@]3([H])C([H])=C([H])[C@]4([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)C6=C(Cl)C([H])=C([H])N6[H])[C@]([H])(O[H])C5([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]3(\C(O[H])=C3\C(=O)O[C@@]2(C3=O)C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H57ClN2O10/c1-7-26-21-45-39(51)34(42(55)58-45)38(50)44(8-2)27(12-10-9-11-23(3)20-43(45,6)22-29(26)41(53)54)14-15-28-30(44)16-13-24(4)37(28)57-33-19-32(49)35(25(5)56-33)48-40(52)36-31(46)17-18-47-36/h9-10,14-15,17-18,20,22,24-28,30,32-33,35,37,47,49-50H,7-8,11-13,16,19,21H2,1-6H3,(H,48,52)(H,53,54)/b10-9-,23-20-,38-34-/t24-,25+,26-,27+,28-,30+,32+,33-,35+,37-,43-,44+,45+/m0/s1

> <INCHI_KEY>
LSANQCYQTPFAGU-WYSNCVKESA-N

> <FORMULA>
C45H57ClN2O10

> <MOLECULAR_WEIGHT>
821.41

> <EXACT_MASS>
820.3701737

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
89.81086016060823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,6S,7Z,10Z,13R,16S,17S,18S,21R,22R)-17-{[(2R,4R,5S,6R)-5-(3-chloro-1H-pyrrole-2-amido)-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
7.329058728333331

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.357190790749683

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4947076834813036

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6108945043969336

> <JCHEM_POLAR_SURFACE_AREA>
184.47999999999996

> <JCHEM_REFRACTIVITY>
221.0233000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,6S,7Z,10Z,13R,16S,17S,18S,21R,22R)-17-{[(2R,4R,5S,6R)-5-(3-chloro-1H-pyrrole-2-amido)-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
   -6.1953    5.0935   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0839    4.1103   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293    3.1094   -1.1683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7422    2.2837   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543    0.8155   -1.0537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8838    0.6910   -2.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -0.0932   -2.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -0.4127   -3.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -0.4714   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -1.2778   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -0.8981   -2.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502   -2.4279   -0.5034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6709   -3.5220   -1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -4.8387   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -2.4172    0.9136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4243   -1.3388    1.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -1.2955    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -2.2955    0.4484 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7275   -1.9150   -0.2164 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6585   -1.3974    0.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -0.1122    0.2718 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8198    0.9567    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524    2.1424    0.9677 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5230    3.0947    1.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967    1.6874    1.0872 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9353    2.3510    0.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0060    3.2524    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3048    3.4694    1.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7462    3.9128   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312    3.7544   -2.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3872    4.5073   -2.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    5.1928   -1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7848    4.8070   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5144    5.4093    0.8485 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    0.1959    0.7986 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2476   -0.5273    2.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -0.2036   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645   -3.1725   -0.9611 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5669   -3.5035   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -4.3613   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -4.1861   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -2.7609   -0.6794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5287   -2.7399    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -2.0776    2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946   -1.7374    2.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2090   -1.6330    1.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7793   -0.2867    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8399    0.2230    2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3051    0.5157    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376    0.2894   -0.3930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4505   -1.0558   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2845    1.0970   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1591    2.3818   -1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2390    3.0077   -2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1873    4.1709   -2.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3672    2.2673   -2.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    0.0909   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    0.3567    0.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1004    5.8187   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1709    5.7323    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2130    4.6805   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    4.7013    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1704    3.6249    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010    3.7303   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    2.5994   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    2.4891    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.1849   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -3.0300   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -3.5330   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -5.1780    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -5.1531   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022   -5.6375   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810   -3.3209    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -0.6268    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -0.5087    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -3.1751    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -1.1861   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    0.1416   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    1.4358    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    0.6791    2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    2.6146   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    4.0069    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5808    1.9239    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990    2.1847   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027    3.1349   -2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4187    4.5581   -3.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9833    5.8737   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056   -0.0014    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839    0.1904    2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937   -1.2291    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -1.0789    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -2.9479   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -3.4798   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609   -2.8557    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -4.5447   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195   -4.7806    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.1499   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -4.8733   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -4.5369   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -2.3148   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538   -3.8231    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -2.6522    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463   -1.9147    3.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -1.4903    4.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0319   -2.2198    2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1463   -2.2433    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7852   -0.3959    3.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734    1.2416    3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8630    0.0741    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912    1.5004    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964   -1.5559   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902   -0.8330   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533   -1.7012   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2679    0.6600   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2314    2.2818   -2.0063 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  6
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  6
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 25 35  1  0
 35 36  1  0
 35 37  1  0
 19 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 15 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 50 51  1  1
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
  9 57  1  0
 57 58  2  0
 53  3  1  0
 50  5  1  0
 57  5  1  0
 42 12  1  0
 42 18  1  0
 37 21  1  0
 33 29  2  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  2 63  1  0
  3 64  1  6
  4 65  1  0
  4 66  1  0
 11 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  1
 16 74  1  0
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 19 77  1  6
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 24 82  1  0
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 32 87  1  0
 35 88  1  6
 36 89  1  0
 36 90  1  0
 36 91  1  0
 38 92  1  6
 39 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  0
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 42100  1  6
 43101  1  0
 43102  1  0
 44103  1  0
 45104  1  0
 46105  1  0
 46106  1  0
 48107  1  0
 48108  1  0
 48109  1  0
 49110  1  0
 51111  1  0
 51112  1  0
 51113  1  0
 52114  1  0
 56115  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  C   UNK     0      -6.195   5.093  -0.116  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.084   4.110  -0.060  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.929   3.109  -1.168  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.742   2.284  -0.816  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.954   0.816  -1.054  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.884   0.691  -2.399  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.832  -0.093  -2.759  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.547  -0.413  -3.935  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.121  -0.471  -1.481  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.026  -1.278  -1.433  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.032  -0.898  -2.344  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.950  -2.428  -0.503  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.671  -3.522  -1.274  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.909  -4.839  -0.802  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.170  -2.417   0.914  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.424  -1.339   1.599  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.884  -1.296   1.348  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.424  -2.296   0.448  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.728  -1.915  -0.216  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.659  -1.397   0.628  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.080  -0.112   0.272  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.820   0.957   1.243  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.752   2.142   0.968  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.523   3.095   1.956  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.197   1.687   1.087  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.935   2.351   0.039  0.00  0.00           N+0
HETATM   27  C   UNK     0       8.006   3.252   0.286  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.305   3.469   1.484  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.746   3.913  -0.757  0.00  0.00           C+0
HETATM   30  N   UNK     0       8.531   3.754  -2.075  0.00  0.00           N+0
HETATM   31  C   UNK     0       9.387   4.507  -2.779  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.202   5.193  -1.893  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.785   4.807  -0.643  0.00  0.00           C+0
HETATM   34 Cl   UNK     0      10.514   5.409   0.849  0.00  0.00          Cl+0
HETATM   35  C   UNK     0       6.287   0.196   0.799  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.248  -0.527   2.121  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.379  -0.204  -0.114  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.164  -3.172  -0.961  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.567  -3.503  -0.486  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.322  -4.361  -0.714  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.811  -4.186  -0.843  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.550  -2.761  -0.679  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.529  -2.740   1.464  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.861  -2.078   2.753  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.095  -1.737   2.976  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.209  -1.633   1.995  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.779  -0.287   1.918  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.840   0.223   2.848  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.305   0.516   0.993  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.238   0.289  -0.393  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.450  -1.056  -0.997  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.285   1.097  -1.070  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.159   2.382  -1.437  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.239   3.008  -2.197  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.187   4.171  -2.589  0.00  0.00           O+0
HETATM   56  O   UNK     0      -8.367   2.267  -2.492  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.746   0.091  -0.384  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.898   0.357   0.847  0.00  0.00           O+0
HETATM   59  H   UNK     0      -6.100   5.819  -0.931  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.171   5.732   0.858  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.213   4.681  -0.073  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.117   4.701   0.061  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.170   3.625   0.960  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.701   3.730  -2.091  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.891   2.599  -1.487  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.346   2.489   0.206  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.621  -0.185  -2.094  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.650  -3.030  -1.576  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.129  -3.533  -2.273  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.758  -5.178   0.210  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.013  -5.153  -0.995  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.402  -5.638  -1.437  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.581  -3.321   1.350  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.894  -0.627   2.279  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.454  -0.509   1.840  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.714  -3.175   1.121  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.438  -1.186  -1.033  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.498   0.142  -0.683  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.796   1.436   1.114  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.975   0.679   2.300  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.529   2.615  -0.010  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.726   4.007   1.655  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.581   1.924   2.082  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.699   2.185  -0.965  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.803   3.135  -2.536  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.419   4.558  -3.876  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.983   5.874  -2.203  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.306  -0.001   0.364  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.184   0.190   2.993  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.394  -1.229   2.160  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.213  -1.079   2.313  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.298  -2.948  -2.059  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.322  -3.480  -1.304  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.861  -2.856   0.362  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.593  -4.545  -0.107  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.619  -4.781   0.291  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.677  -5.150  -1.426  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.427  -4.873  -0.056  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.589  -4.537  -1.883  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.928  -2.315  -1.673  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.654  -3.823   1.788  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.277  -2.652   0.679  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.046  -1.915   3.441  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.350  -1.490   4.019  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.032  -2.220   2.558  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.146  -2.243   1.123  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.785  -0.396   3.797  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.573   1.242   3.133  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.863   0.074   2.485  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.891   1.500   1.327  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.396  -1.556  -0.752  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.590  -0.833  -2.115  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.553  -1.701  -1.060  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.268   0.660  -1.311  0.00  0.00           H+0
HETATM  115  H   UNK     0      -9.231   2.282  -2.006  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   62   63                                             
CONECT    3    2    4   53   64                                             
CONECT    4    3    5   65   66                                             
CONECT    5    4    6   50   57                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   57                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   67                                                       
CONECT   12   10   13   15   42                                             
CONECT   13   12   14   68   69                                             
CONECT   14   13   70   71   72                                             
CONECT   15   12   16   43   73                                             
CONECT   16   15   17   74                                                  
CONECT   17   16   18   75                                                  
CONECT   18   17   19   42   76                                             
CONECT   19   18   20   38   77                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   37   78                                             
CONECT   22   21   23   79   80                                             
CONECT   23   22   24   25   81                                             
CONECT   24   23   82                                                       
CONECT   25   23   26   35   83                                             
CONECT   26   25   27   84                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31   85                                                  
CONECT   31   30   32   86                                                  
CONECT   32   31   33   87                                                  
CONECT   33   32   34   29                                                  
CONECT   34   33                                                            
CONECT   35   25   36   37   88                                             
CONECT   36   35   89   90   91                                             
CONECT   37   35   21                                                       
CONECT   38   19   39   40   92                                             
CONECT   39   38   93   94   95                                             
CONECT   40   38   41   96   97                                             
CONECT   41   40   42   98   99                                             
CONECT   42   41   12   18  100                                             
CONECT   43   15   44  101  102                                             
CONECT   44   43   45  103                                                  
CONECT   45   44   46  104                                                  
CONECT   46   45   47  105  106                                             
CONECT   47   46   48   49                                                  
CONECT   48   47  107  108  109                                             
CONECT   49   47   50  110                                                  
CONECT   50   49   51   52    5                                             
CONECT   51   50  111  112  113                                             
CONECT   52   50   53  114                                                  
CONECT   53   52   54    3                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54  115                                                       
CONECT   57    9   58    5                                                  
CONECT   58   57                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67   11                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   14                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   36                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   48                                                            
CONECT  108   48                                                            
CONECT  109   48                                                            
CONECT  110   49                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   56                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  242    0
END

RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
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  9 57  1  0
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  1 59  1  0
  1 60  1  0
  1 61  1  0
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 30 85  1  0
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 35 88  1  6
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 38 92  1  6
 39 93  1  0
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 39 95  1  0
 40 96  1  0
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 41 98  1  0
 41 99  1  0
 42100  1  6
 43101  1  0
 43102  1  0
 44103  1  0
 45104  1  0
 46105  1  0
 46106  1  0
 48107  1  0
 48108  1  0
 48109  1  0
 49110  1  0
 51111  1  0
 51112  1  0
 51113  1  0
 52114  1  0
 56115  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,3S,6S,7Z,10Z,13R,16S,17S,18S,21R,22R,23Z)-17-{[(2R,4R,5S,6R)-5-{[(3-chloro-1H-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0,.0,.0,]heptacosa-4,7,10,14,23-pentaene-4-carboxylate	Generator

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

(1S,3S,6S,7Z,10Z,13R,16S,17S,18S,21R,22R)-17-{[(2R,4R,5S,6R)-5-(3-chloro-1H-pyrrole-2-amido)-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]1C[C@@]23OC(=O)\C(C2=O)=C(O)\[C@]2(CC)[C@H](C\C=C/C\C(C)=C/[C@@]3(C)C=C1C(O)=O)C=C[C@H]1[C@H]2CC[C@H](C)[C@@H]1O[C@H]1C[C@@H](O)[C@H](NC(=O)C2=C(Cl)C=CN2)[C@@H](C)O1

InChI Identifier

InChI=1S/C45H57ClN2O10/c1-7-26-21-45-39(51)34(42(55)58-45)38(50)44(8-2)27(12-10-9-11-23(3)20-43(45,6)22-29(26)41(53)54)14-15-28-30(44)16-13-24(4)37(28)57-33-19-32(49)35(25(5)56-33)48-40(52)36-31(46)17-18-47-36/h9-10,14-15,17-18,20,22,24-28,30,32-33,35,37,47,49-50H,7-8,11-13,16,19,21H2,1-6H3,(H,48,52)(H,53,54)/b10-9-,23-20-,38-34-/t24-,25+,26-,27+,28-,30+,32+,33-,35+,37-,43-,44+,45+/m0/s1

InChI Key

LSANQCYQTPFAGU-WYSNCVKESA-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
Actinomadura	NPAtlas	10726926
Actinomadura sp. MK73-NF4	Bacteria	KNApSAcK

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	5.14	ALOGPS
logP	7.33	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	184.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	221.02 m³·mol⁻¹	ChemAxon
Polarizability	89.81 Å³	ChemAxon
Number of Rings	7	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

NPA005560

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Momose I, Hirosawa S, Nakamura H, Naganawa H, Iinuma H, Ikeda D, Takeuchi T: Decatromicins A and B, new antibiotics produced by Actinomadura sp. MK73-NF4. II. Structure determination. J Antibiot (Tokyo). 1999 Sep;52(9):787-96. doi: 10.7164/antibiotics.52.787. [PubMed:10726926 ]

Showing NP-Card for Decatromicin A (NP0003215)

MOL for NP0003215 (Decatromicin A)

3D MOL for NP0003215 (Decatromicin A)

3D SDF for NP0003215 (Decatromicin A)

3D-SDF for NP0003215 (Decatromicin A)

PDB for NP0003215 (Decatromicin A)

3D PDB for NP0003215 (Decatromicin A)

SMILES for NP0003215 (Decatromicin A)

INCHI for NP0003215 (Decatromicin A)

Structure for NP0003215 (Decatromicin A)

3D Structure for NP0003215 (Decatromicin A)