NP-MRD: Showing NP-Card for 12-Carbamoylstreptothricin D (NP0007570)

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Record Information

Version

2.0

Created at

2020-12-09 04:24:58 UTC

Updated at

2021-07-15 16:57:57 UTC

NP-MRD ID

NP0007570

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-Carbamoylstreptothricin D

Provided By

NPAtlas

Description

12-Carbamoylstreptothricin D is found in Streptomyces qinlingensis. Based on a literature review very few articles have been published on N-[5-({5-[(2-{[(3aS,7R,7aS)-4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-3-yl)-C-hydroxycarbonimidoyl]-4-aminopentyl}-C-hydroxycarbonimidoyl)-4-aminopentyl]-3,6-diaminohexanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119523D          

111113  0  0  0  0            999 V2000
   12.6387    0.9378    5.5076 N   0  0  2  0  0  0  0  0  0  0  0  0
   12.5163    0.2275    4.2370 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1031    1.1957    3.1480 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9917    0.3924    1.8452 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5825    1.3226    0.7306 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6026    2.3753    0.5886 N   0  0  1  0  0  0  0  0  0  0  0  0
   11.4091    0.6774   -0.5910 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3313   -0.3589   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6164   -0.4198    0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1564   -1.2198   -1.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2221   -2.2353   -1.8390 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8381   -1.9786   -2.1533 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8723   -1.2017   -1.4090 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9720    0.2570   -1.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0012    0.8665   -2.6144 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.6632    0.8135   -0.6066 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5064    0.6041   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163    0.2137   -2.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    0.8081   -1.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.5806   -2.0943 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7297    0.8167   -1.5929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2607    0.6172   -2.7078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6632    0.8290   -2.3012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4729    0.6320   -3.5462 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2025   -0.2092   -1.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6287    0.1446   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215    1.2989   -1.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743   -0.8388   -0.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8649   -0.5327   -0.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7790   -0.9390   -1.1617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6261    0.1680   -1.6153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6450    0.7523   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9307    0.5431   -0.9762 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6562    1.2570   -0.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8724    1.9830   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5534    1.7295   -1.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2030    3.0702    0.3818 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6176    3.0188    1.7190 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0977    2.8782    1.6792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6217    2.0363    2.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6944    2.4072    0.3215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4543    1.6496    0.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5526   -2.0171   -1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6385   -2.7632    0.0707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0857   -2.8514    0.4192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5341   -3.4773    1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5378   -3.1712    2.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0606   -4.0643    3.8473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0757   -2.0775    3.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7167   -2.4635    1.1452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4771   -3.1726    0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2875   -1.0290    1.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1755   -1.0133    2.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585    1.1096    5.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2953    0.2984    6.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7165   -0.5350    4.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5083   -0.1856    3.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8139    2.0111    2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424    1.6342    3.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0400    0.0520    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3506   -0.4858    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    1.8379    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2379    2.0849   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    3.2361    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3495    0.1600   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1255    1.4730   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8710   -1.0417   -2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6566   -2.9938   -2.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8956   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047   -3.0278   -2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352   -1.6064   -3.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193   -1.4393   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -1.6596   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626    0.6544   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264    1.3387   -2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    0.1423   -3.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331    0.3213    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    1.9048   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    1.1252   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    1.2163   -3.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -0.5048   -2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    1.8640   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    0.1009   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.3689   -3.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    1.3688   -3.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    1.8266   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    0.3512   -3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -0.2080   -4.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -0.2312   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276   -1.2008   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -1.7773   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9199    0.6245   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1006   -1.1187   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4857    0.5652   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8872    0.6876    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8144    3.8660    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9653    3.8223    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9821    2.0503    2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6867    3.8926    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3560    1.6053    3.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7082    3.1698   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6606    1.7724    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3877   -3.8332   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6801   -3.2400   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5199   -1.7758    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4836   -4.6300    4.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0978   -4.1244    3.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9528   -2.8222    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   -4.1432    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1009   -0.3907    1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -0.9971    3.0636 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
  5  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 30 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  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
 44 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 29  1  0  0  0  0
 42 32  1  0  0  0  0
 41 34  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2 56  1  0  0  0  0
  2 57  1  0  0  0  0
  3 58  1  0  0  0  0
  3 59  1  0  0  0  0
  4 60  1  0  0  0  0
  4 61  1  0  0  0  0
  5 62  1  1  0  0  0
  6 63  1  0  0  0  0
  6 64  1  0  0  0  0
  7 65  1  0  0  0  0
  7 66  1  0  0  0  0
 10 67  1  0  0  0  0
 11 68  1  0  0  0  0
 11 69  1  0  0  0  0
 12 70  1  0  0  0  0
 12 71  1  0  0  0  0
 13 72  1  0  0  0  0
 13 73  1  0  0  0  0
 14 74  1  1  0  0  0
 15 75  1  0  0  0  0
 15 76  1  0  0  0  0
 16 77  1  0  0  0  0
 16 78  1  0  0  0  0
 19 79  1  0  0  0  0
 20 80  1  0  0  0  0
 20 81  1  0  0  0  0
 21 82  1  0  0  0  0
 21 83  1  0  0  0  0
 22 84  1  0  0  0  0
 22 85  1  0  0  0  0
 23 86  1  1  0  0  0
 24 87  1  0  0  0  0
 24 88  1  0  0  0  0
 25 89  1  0  0  0  0
 25 90  1  0  0  0  0
 28 91  1  0  0  0  0
 29 92  1  1  0  0  0
 30 93  1  6  0  0  0
 31 94  1  0  0  0  0
 34 95  1  1  0  0  0
 37 96  1  0  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
 39 99  1  1  0  0  0
 40100  1  0  0  0  0
 41101  1  6  0  0  0
 42102  1  0  0  0  0
 44103  1  6  0  0  0
 45104  1  0  0  0  0
 45105  1  0  0  0  0
 48106  1  0  0  0  0
 48107  1  0  0  0  0
 50108  1  1  0  0  0
 51109  1  0  0  0  0
 52110  1  1  0  0  0
 53111  1  0  0  0  0
M  END

     RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
   12.6387    0.9378    5.5076 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5163    0.2275    4.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1031    1.1957    3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9917    0.3924    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5825    1.3226    0.7306 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6026    2.3753    0.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4091    0.6774   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3313   -0.3589   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6164   -0.4198    0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1564   -1.2198   -1.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2221   -2.2353   -1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381   -1.9786   -2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723   -1.2017   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9720    0.2570   -1.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0012    0.8665   -2.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632    0.8135   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064    0.6041   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163    0.2137   -2.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    0.8081   -1.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.5806   -2.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    0.8167   -1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    0.6172   -2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    0.8290   -2.3012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4729    0.6320   -3.5462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -0.2092   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    0.1446   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215    1.2989   -1.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743   -0.8388   -0.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8649   -0.5327   -0.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7790   -0.9390   -1.1617 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119523D          

111113  0  0  0  0            999 V2000
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   -0.1135   -0.3689   -3.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8144    3.8660    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3560    1.6053    3.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6606    1.7724    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3877   -3.8332   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6801   -3.2400   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5199   -1.7758    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4836   -4.6300    4.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0978   -4.1244    3.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9528   -2.8222    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   -4.1432    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1009   -0.3907    1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -0.9971    3.0636 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
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 25 26  1  0  0  0  0
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 31 32  1  0  0  0  0
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 41 34  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2 56  1  0  0  0  0
  2 57  1  0  0  0  0
  3 58  1  0  0  0  0
  3 59  1  0  0  0  0
  4 60  1  0  0  0  0
  4 61  1  0  0  0  0
  5 62  1  1  0  0  0
  6 63  1  0  0  0  0
  6 64  1  0  0  0  0
  7 65  1  0  0  0  0
  7 66  1  0  0  0  0
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 52110  1  1  0  0  0
 53111  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])N([H])C(=O)[C@@]2([H])N=C(N([H])[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)N([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])N([H])C(=O)C([H])([H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])N([H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(45)37-8-2-5-16(34)11-21(46)38-9-3-6-17(35)12-22(47)40-25-27(49)26(48)19(14-52-30(36)51)53-29(25)43-31-41-23-18(44)13-39-28(50)24(23)42-31/h15-19,23-27,29,44,48-49H,1-14,32-35H2,(H2,36,51)(H,37,45)(H,38,46)(H,39,50)(H,40,47)(H2,41,42,43)/t15-,16-,17-,18-,19-,23-,24+,25-,26-,27+,29-/m1/s1

> <INCHI_KEY>
HOIBHXUQBGKGFH-UTKORVCASA-N

> <FORMULA>
C31H58N12O10

> <MOLECULAR_WEIGHT>
758.879

> <EXACT_MASS>
758.439886116

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
80.59525896208322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(3aS,7R,7aS)-7-hydroxy-4-oxo-1H,3aH,4H,5H,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-5-[(3R)-3-amino-6-[(3R)-3-amino-6-[(3R)-3,6-diaminohexanamido]hexanamido]hexanamido]-3,4-dihydroxyoxan-2-yl]methyl carbamate

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-7.762647427333333

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
12.660770552620694

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.170040835161602

> <JCHEM_PKA_STRONGEST_BASIC>
10.323925867753697

> <JCHEM_POLAR_SURFACE_AREA>
379.14

> <JCHEM_REFRACTIVITY>
185.1798

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(3aS,7R,7aS)-7-hydroxy-4-oxo-1H,3aH,5H,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-5-[(3R)-3-amino-6-[(3R)-3-amino-6-[(3R)-3,6-diaminohexanamido]hexanamido]hexanamido]-3,4-dihydroxyoxan-2-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
   12.6387    0.9378    5.5076 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5163    0.2275    4.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1031    1.1957    3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9917    0.3924    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5825    1.3226    0.7306 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6026    2.3753    0.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4091    0.6774   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3313   -0.3589   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6164   -0.4198    0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1564   -1.2198   -1.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2221   -2.2353   -1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381   -1.9786   -2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723   -1.2017   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9720    0.2570   -1.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0012    0.8665   -2.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632    0.8135   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064    0.6041   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163    0.2137   -2.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    0.8081   -1.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.5806   -2.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    0.8167   -1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    0.6172   -2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    0.8290   -2.3012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4729    0.6320   -3.5462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -0.2092   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    0.1446   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215    1.2989   -1.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743   -0.8388   -0.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8649   -0.5327   -0.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7790   -0.9390   -1.1617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6261    0.1680   -1.6153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6450    0.7523   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9307    0.5431   -0.9762 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6562    1.2570   -0.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8724    1.9830   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5534    1.7295   -1.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2030    3.0702    0.3818 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6176    3.0188    1.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0977    2.8782    1.6792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6217    2.0363    2.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6944    2.4072    0.3215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4543    1.6496    0.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5526   -2.0171   -1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6385   -2.7632    0.0707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0857   -2.8514    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5341   -3.4773    1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5378   -3.1712    2.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0606   -4.0643    3.8473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0757   -2.0775    3.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7167   -2.4635    1.1452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4771   -3.1726    0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2875   -1.0290    1.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1755   -1.0133    2.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585    1.1096    5.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2953    0.2984    6.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7165   -0.5350    4.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5083   -0.1856    3.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8139    2.0111    2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424    1.6342    3.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0400    0.0520    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3506   -0.4858    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    1.8379    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2379    2.0849   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    3.2361    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3495    0.1600   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1255    1.4730   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8710   -1.0417   -2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6566   -2.9938   -2.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8956   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047   -3.0278   -2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352   -1.6064   -3.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193   -1.4393   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -1.6596   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626    0.6544   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264    1.3387   -2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    0.1423   -3.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331    0.3213    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    1.9048   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    1.1252   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    1.2163   -3.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -0.5048   -2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    1.8640   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    0.1009   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.3689   -3.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    1.3688   -3.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    1.8266   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    0.3512   -3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -0.2080   -4.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -0.2312   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276   -1.2008   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -1.7773   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9199    0.6245   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1006   -1.1187   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4857    0.5652   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8872    0.6876    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8144    3.8660    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9653    3.8223    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9821    2.0503    2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6867    3.8926    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3560    1.6053    3.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7082    3.1698   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6606    1.7724    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3877   -3.8332   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6801   -3.2400   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5199   -1.7758    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4836   -4.6300    4.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0978   -4.1244    3.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9528   -2.8222    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   -4.1432    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1009   -0.3907    1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -0.9971    3.0636 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 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  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 44 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 29  1  0
 42 32  1  0
 41 34  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  1
  6 63  1  0
  6 64  1  0
  7 65  1  0
  7 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  1
 15 75  1  0
 15 76  1  0
 16 77  1  0
 16 78  1  0
 19 79  1  0
 20 80  1  0
 20 81  1  0
 21 82  1  0
 21 83  1  0
 22 84  1  0
 22 85  1  0
 23 86  1  1
 24 87  1  0
 24 88  1  0
 25 89  1  0
 25 90  1  0
 28 91  1  0
 29 92  1  1
 30 93  1  6
 31 94  1  0
 34 95  1  1
 37 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  1
 40100  1  0
 41101  1  6
 42102  1  0
 44103  1  6
 45104  1  0
 45105  1  0
 48106  1  0
 48107  1  0
 50108  1  1
 51109  1  0
 52110  1  1
 53111  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      12.639   0.938   5.508  0.00  0.00           N+0
HETATM    2  C   UNK     0      12.516   0.228   4.237  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.103   1.196   3.148  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.992   0.392   1.845  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.582   1.323   0.731  0.00  0.00           C+0
HETATM    6  N   UNK     0      12.603   2.375   0.589  0.00  0.00           N+0
HETATM    7  C   UNK     0      11.409   0.677  -0.591  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.331  -0.359  -0.524  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.616  -0.420   0.529  0.00  0.00           O+0
HETATM   10  N   UNK     0      10.156  -1.220  -1.627  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.222  -2.235  -1.839  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.838  -1.979  -2.153  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.872  -1.202  -1.409  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.972   0.257  -1.246  0.00  0.00           C+0
HETATM   15  N   UNK     0       7.001   0.867  -2.614  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.663   0.814  -0.607  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.506   0.604  -1.493  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.716   0.214  -2.681  0.00  0.00           O+0
HETATM   19  N   UNK     0       3.147   0.808  -1.127  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.120   0.581  -2.094  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.730   0.817  -1.593  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.261   0.617  -2.708  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.663   0.829  -2.301  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.473   0.632  -3.546  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.203  -0.209  -1.315  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.629   0.145  -0.990  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.021   1.299  -1.238  0.00  0.00           O+0
HETATM   28  N   UNK     0      -4.474  -0.839  -0.419  0.00  0.00           N+0
HETATM   29  C   UNK     0      -5.865  -0.533  -0.080  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.779  -0.939  -1.162  0.00  0.00           C+0
HETATM   31  N   UNK     0      -7.626   0.168  -1.615  0.00  0.00           N+0
HETATM   32  C   UNK     0      -8.645   0.752  -0.801  0.00  0.00           C+0
HETATM   33  N   UNK     0      -9.931   0.543  -0.976  0.00  0.00           N+0
HETATM   34  C   UNK     0     -10.656   1.257  -0.014  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.872   1.983  -0.477  0.00  0.00           C+0
HETATM   36  O   UNK     0     -12.553   1.730  -1.467  0.00  0.00           O+0
HETATM   37  N   UNK     0     -12.203   3.070   0.382  0.00  0.00           N+0
HETATM   38  C   UNK     0     -11.618   3.019   1.719  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.098   2.878   1.679  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.622   2.036   2.686  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.694   2.407   0.322  0.00  0.00           C+0
HETATM   42  N   UNK     0      -8.454   1.650   0.282  0.00  0.00           N+0
HETATM   43  O   UNK     0      -7.553  -2.017  -1.072  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.638  -2.763   0.071  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.086  -2.851   0.419  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.534  -3.477   1.523  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.538  -3.171   2.850  0.00  0.00           C+0
HETATM   48  N   UNK     0     -10.061  -4.064   3.847  0.00  0.00           N+0
HETATM   49  O   UNK     0      -9.076  -2.078   3.258  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.717  -2.463   1.145  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.477  -3.173   0.898  0.00  0.00           O+0
HETATM   52  C   UNK     0      -6.287  -1.029   1.247  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.176  -1.013   2.109  0.00  0.00           O+0
HETATM   54  H   UNK     0      13.659   1.110   5.715  0.00  0.00           H+0
HETATM   55  H   UNK     0      12.295   0.298   6.255  0.00  0.00           H+0
HETATM   56  H   UNK     0      11.716  -0.535   4.287  0.00  0.00           H+0
HETATM   57  H   UNK     0      13.508  -0.186   3.933  0.00  0.00           H+0
HETATM   58  H   UNK     0      12.814   2.011   2.984  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.142   1.634   3.458  0.00  0.00           H+0
HETATM   60  H   UNK     0      13.040   0.052   1.627  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.351  -0.486   1.980  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.643   1.838   1.047  0.00  0.00           H+0
HETATM   63  H   UNK     0      13.238   2.085  -0.211  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.120   3.236   0.291  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.350   0.160  -0.942  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.126   1.473  -1.338  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.871  -1.042  -2.428  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.657  -2.994  -2.602  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.237  -2.896  -0.862  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.305  -3.028  -2.309  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.835  -1.606  -3.279  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.819  -1.439  -1.763  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.858  -1.660  -0.332  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.763   0.654  -0.684  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.926   1.339  -2.735  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.919   0.142  -3.344  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.533   0.321   0.381  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.803   1.905  -0.414  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.903   1.125  -0.160  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.251   1.216  -3.012  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.172  -0.505  -2.408  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.644   1.864  -1.243  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.555   0.101  -0.760  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.114  -0.369  -3.219  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.021   1.369  -3.499  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.827   1.827  -1.891  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.449   0.351  -3.290  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.016  -0.208  -4.020  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.612  -0.231  -0.394  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.228  -1.201  -1.794  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.111  -1.777  -0.242  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.920   0.625  -0.056  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.101  -1.119  -2.079  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.486   0.565  -2.584  0.00  0.00           H+0
HETATM   95  H   UNK     0     -10.887   0.688   0.918  0.00  0.00           H+0
HETATM   96  H   UNK     0     -12.814   3.866   0.116  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.965   3.822   2.374  0.00  0.00           H+0
HETATM   98  H   UNK     0     -11.982   2.050   2.181  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.687   3.893   1.851  0.00  0.00           H+0
HETATM  100  H   UNK     0     -10.356   1.605   3.210  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.708   3.170  -0.458  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.661   1.772   0.908  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.388  -3.833  -0.303  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.680  -3.240  -0.487  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.520  -1.776   0.458  0.00  0.00           H+0
HETATM  106  H   UNK     0      -9.484  -4.630   4.472  0.00  0.00           H+0
HETATM  107  H   UNK     0     -11.098  -4.124   3.922  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.953  -2.822   2.160  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.679  -4.143   0.910  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.101  -0.391   1.660  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.460  -0.997   3.064  0.00  0.00           H+0
CONECT    1    2   54   55                                                  
CONECT    2    1    3   56   57                                             
CONECT    3    2    4   58   59                                             
CONECT    4    3    5   60   61                                             
CONECT    5    4    6    7   62                                             
CONECT    6    5   63   64                                                  
CONECT    7    5    8   65   66                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   67                                                  
CONECT   11   10   12   68   69                                             
CONECT   12   11   13   70   71                                             
CONECT   13   12   14   72   73                                             
CONECT   14   13   15   16   74                                             
CONECT   15   14   75   76                                                  
CONECT   16   14   17   77   78                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   79                                                  
CONECT   20   19   21   80   81                                             
CONECT   21   20   22   82   83                                             
CONECT   22   21   23   84   85                                             
CONECT   23   22   24   25   86                                             
CONECT   24   23   87   88                                                  
CONECT   25   23   26   89   90                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   91                                                  
CONECT   29   28   30   52   92                                             
CONECT   30   29   31   43   93                                             
CONECT   31   30   32   94                                                  
CONECT   32   31   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41   95                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   96                                                  
CONECT   38   37   39   97   98                                             
CONECT   39   38   40   41   99                                             
CONECT   40   39  100                                                       
CONECT   41   39   42   34  101                                             
CONECT   42   41   32  102                                                  
CONECT   43   30   44                                                       
CONECT   44   43   45   50  103                                             
CONECT   45   44   46  104  105                                             
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47  106  107                                                  
CONECT   49   47                                                            
CONECT   50   44   51   52  108                                             
CONECT   51   50  109                                                       
CONECT   52   50   53   29  110                                             
CONECT   53   52  111                                                       
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   19                                                            
CONECT   80   20                                                            
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   22                                                            
CONECT   85   22                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   24                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   34                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   44                                                            
CONECT  104   45                                                            
CONECT  105   45                                                            
CONECT  106   48                                                            
CONECT  107   48                                                            
CONECT  108   50                                                            
CONECT  109   51                                                            
CONECT  110   52                                                            
CONECT  111   53                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  226    0
END

RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
   12.6387    0.9378    5.5076 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5163    0.2275    4.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1031    1.1957    3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9917    0.3924    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5825    1.3226    0.7306 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6026    2.3753    0.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4091    0.6774   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3313   -0.3589   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6164   -0.4198    0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1564   -1.2198   -1.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2221   -2.2353   -1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9720    0.2570   -1.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[5-({5-[(2-{[(3as,7R,7as)-4,7-dihydroxy-3H,3ah,6H,7H,7ah-imidazo[4,5-c]pyridin-2-yl]amino}-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-3-yl)-C-hydroxycarbonimidoyl]-4-aminopentyl}-C-hydroxycarbonimidoyl)-4-aminopentyl]-3,6-diaminohexanimidate	Generator

Chemical Formula

C₃₁H₅₈N₁₂O₁₀

Average Mass

758.8790 Da

Monoisotopic Mass

758.43989 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-6-{[(3aS,7R,7aS)-7-hydroxy-4-oxo-1H,3aH,4H,5H,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-5-[(3R)-3-amino-6-[(3R)-3-amino-6-[(3R)-3,6-diaminohexanamido]hexanamido]hexanamido]-3,4-dihydroxyoxan-2-yl]methyl carbamate

Traditional Name

[(2R,3S,4S,5R,6R)-6-{[(3aS,7R,7aS)-7-hydroxy-4-oxo-1H,3aH,5H,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-5-[(3R)-3-amino-6-[(3R)-3-amino-6-[(3R)-3,6-diaminohexanamido]hexanamido]hexanamido]-3,4-dihydroxyoxan-2-yl]methyl carbamate

CAS Registry Number

Not Available

SMILES

NCCCC(N)CC(=O)NCCCC(N)CC(=O)NCCCC(N)CC(=O)NC1C(O)C(O)C(COC(N)=O)OC1NC1=N[C@H]2[C@H](N1)[C@H](O)CNC2=O

InChI Identifier

InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(45)37-8-2-5-16(34)11-21(46)38-9-3-6-17(35)12-22(47)40-25-27(49)26(48)19(14-52-30(36)51)53-29(25)43-31-41-23-18(44)13-39-28(50)24(23)42-31/h15-19,23-27,29,44,48-49H,1-14,32-35H2,(H2,36,51)(H,37,45)(H,38,46)(H,39,50)(H,40,47)(H2,41,42,43)/t15?,16?,17?,18-,19?,23-,24+,25?,26?,27?,29?/m1/s1

InChI Key

HOIBHXUQBGKGFH-UTKORVCASA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces qinlingensis	NPAtlas	18276997

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-2.2	ALOGPS
logP	-7.8	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	10.32	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	379.14 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	185.18 m³·mol⁻¹	ChemAxon
Polarizability	80.6 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

NPA014155

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445254

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587024

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 12-Carbamoylstreptothricin D (NP0007570)

MOL for NP0007570 (12-Carbamoylstreptothricin D)

3D MOL for NP0007570 (12-Carbamoylstreptothricin D)

3D SDF for NP0007570 (12-Carbamoylstreptothricin D)

3D-SDF for NP0007570 (12-Carbamoylstreptothricin D)

PDB for NP0007570 (12-Carbamoylstreptothricin D)

3D PDB for NP0007570 (12-Carbamoylstreptothricin D)

SMILES for NP0007570 (12-Carbamoylstreptothricin D)

INCHI for NP0007570 (12-Carbamoylstreptothricin D)

Structure for NP0007570 (12-Carbamoylstreptothricin D)

3D Structure for NP0007570 (12-Carbamoylstreptothricin D)