NP-MRD: Showing NP-Card for Pacidamycin 3 (NP0012999)

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Record Information

Version

2.0

Created at

2021-01-05 22:30:23 UTC

Updated at

2021-07-15 17:13:18 UTC

NP-MRD ID

NP0012999

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pacidamycin 3

Provided By

NPAtlas

Description

Pacidamycin 3 is found in Streptomyces coeruleorubidus. Based on a literature review very few articles have been published on (2S)-2-({[(1S)-1-{[(1S,2S)-2-[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2Z,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-ylidene]methyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}amino)-3-(3-hydroxyphenyl)propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106553D          

110113  0  0  0  0            999 V2000
   -7.7853   -2.2201   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225   -1.6702   -1.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4315   -2.5071   -2.9183 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4275   -1.6256   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450   -0.9863    0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654   -2.3038   -1.2664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -2.3366   -0.4809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6017   -3.7106   -0.1586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7319   -4.3283    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473   -5.0429    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588   -5.5776    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7834   -5.4106    2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -4.6883    2.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -4.5110    4.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363   -4.1483    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -1.3901   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -0.3061   -1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586   -1.4370   -1.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -2.6088   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382   -0.2659   -1.4714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2198    0.3553   -2.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    0.7513   -0.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9494    0.0976    0.7908 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    0.3774    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    1.2135    0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367   -0.3188    2.2763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2039   -0.0291    3.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238    0.0950    2.3706 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377   -0.8235    2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465   -1.9880    1.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -0.4436    2.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7363   -1.4299    1.7567 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3349   -0.9877    0.4241 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3740   -1.9375    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0221   -3.0886   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0073   -3.9581   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3435   -3.7205   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940   -2.5859   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0279   -2.3169    0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6982   -1.7083    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7314   -1.4391    2.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6505   -0.6762    3.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8084   -2.3115    2.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    1.2984    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    0.7342    1.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    2.4081   -0.4231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    2.8486    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    3.8831   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    4.4287    0.1403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7251    5.8982   -0.0590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3999    6.4745    1.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536    6.0707   -0.9688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7273    7.0026   -2.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257    8.3193   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669    9.3467   -2.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278    9.0014   -3.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552    9.9524   -4.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208    7.7129   -4.2120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769    6.7149   -3.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    5.4951   -3.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    4.7399   -1.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7095   -2.3308   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0048   -1.5489   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4374   -3.1956   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697   -0.6299   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -2.0362   -3.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130   -3.4498   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307   -2.8400   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -1.8827    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -3.7119    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789   -4.3771   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7465   -5.1922   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5587   -6.1342    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5919   -5.8363    2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424   -3.9883    4.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -3.5800    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -3.5427   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -2.7205    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -2.4994   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -0.6516   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    1.1468   -2.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274    0.7274   -3.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -0.4844   -3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    1.5398   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -0.5791    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -1.4018    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -0.6772    3.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    1.0304    3.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   -0.1679    4.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    1.0480    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576    0.4746    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2121   -2.3969    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7155    0.0508    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4893   -0.9682   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900   -3.2653   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7286   -4.8559   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0806   -4.4504   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3141   -1.4794    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9889   -0.8206    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   -2.1568    3.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    2.9186   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240    2.2863    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    4.2268    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898    3.9859   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6231    6.3870   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    6.8139    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    6.3907   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    8.5853   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   10.3833   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166    7.4753   -5.2133 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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 32 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 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
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 52 61  1  0  0  0  0
 15  9  1  0  0  0  0
 40 34  1  0  0  0  0
 61 48  1  0  0  0  0
 59 53  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  2 65  1  6  0  0  0
  3 66  1  0  0  0  0
  3 67  1  0  0  0  0
  6 68  1  0  0  0  0
  7 69  1  1  0  0  0
  8 70  1  0  0  0  0
  8 71  1  0  0  0  0
 10 72  1  0  0  0  0
 11 73  1  0  0  0  0
 12 74  1  0  0  0  0
 14 75  1  0  0  0  0
 15 76  1  0  0  0  0
 19 77  1  0  0  0  0
 19 78  1  0  0  0  0
 19 79  1  0  0  0  0
 20 80  1  6  0  0  0
 21 81  1  0  0  0  0
 21 82  1  0  0  0  0
 21 83  1  0  0  0  0
 22 84  1  6  0  0  0
 23 85  1  0  0  0  0
 26 86  1  6  0  0  0
 27 87  1  0  0  0  0
 27 88  1  0  0  0  0
 27 89  1  0  0  0  0
 28 90  1  0  0  0  0
 31 91  1  0  0  0  0
 32 92  1  6  0  0  0
 33 93  1  0  0  0  0
 33 94  1  0  0  0  0
 35 95  1  0  0  0  0
 36 96  1  0  0  0  0
 37 97  1  0  0  0  0
 39 98  1  0  0  0  0
 40 99  1  0  0  0  0
 43100  1  0  0  0  0
 46101  1  0  0  0  0
 47102  1  0  0  0  0
 49103  1  0  0  0  0
 49104  1  0  0  0  0
 50105  1  6  0  0  0
 51106  1  0  0  0  0
 52107  1  1  0  0  0
 54108  1  0  0  0  0
 55109  1  0  0  0  0
 58110  1  0  0  0  0
M  END

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
   -7.7853   -2.2201   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225   -1.6702   -1.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4315   -2.5071   -2.9183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4275   -1.6256   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450   -0.9863    0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654   -2.3038   -1.2664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -2.3366   -0.4809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6017   -3.7106   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7319   -4.3283    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473   -5.0429    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588   -5.5776    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7834   -5.4106    2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -4.6883    2.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -4.5110    4.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363   -4.1483    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -1.3901   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -0.3061   -1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586   -1.4370   -1.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -2.6088   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382   -0.2659   -1.4714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2198    0.3553   -2.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    0.7513   -0.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9494    0.0976    0.7908 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    0.3774    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    1.2135    0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367   -0.3188    2.2763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2039   -0.0291    3.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238    0.0950    2.3706 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042106553D          

110113  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0012999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(\[H])=C1/O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])C1([H])[H])[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C(O[H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H49N9O13/c1-19(40)32(53)43-27(15-22-7-5-9-24(49)13-22)35(56)47(4)21(3)31(34(55)41-18-26-17-29(51)36(61-26)48-12-11-30(52)45-39(48)60)46-33(54)20(2)42-38(59)44-28(37(57)58)16-23-8-6-10-25(50)14-23/h5-14,18-21,27-29,31,36,49-51H,15-17,40H2,1-4H3,(H,41,55)(H,43,53)(H,46,54)(H,57,58)(H2,42,44,59)(H,45,52,60)/b26-18-/t19-,20-,21-,27-,28-,29+,31-,36+/m0/s1

> <INCHI_KEY>
NMVHSWKLTKXTCN-UEXGXZKGSA-N

> <FORMULA>
C39H49N9O13

> <MOLECULAR_WEIGHT>
851.871

> <EXACT_MASS>
851.344982674

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
86.4549495051216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(1S)-1-{[(1S,2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2Z,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)propyl]carbamoyl}ethyl]carbamoyl}amino)-3-(3-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-4.5661204737278664

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.079118223658732

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2812262619809

> <JCHEM_PKA_STRONGEST_BASIC>
8.042634391137348

> <JCHEM_POLAR_SURFACE_AREA>
331.39

> <JCHEM_REFRACTIVITY>
212.40570000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(1S)-1-{[(1S,2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2Z,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)propyl]carbamoyl}ethyl]carbamoyl}amino)-3-(3-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
   -7.7853   -2.2201   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225   -1.6702   -1.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4315   -2.5071   -2.9183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4275   -1.6256   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450   -0.9863    0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654   -2.3038   -1.2664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -2.3366   -0.4809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6017   -3.7106   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7319   -4.3283    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473   -5.0429    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588   -5.5776    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7834   -5.4106    2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7651   -4.5110    4.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363   -4.1483    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -1.3901   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1170   -2.6088   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382   -0.2659   -1.4714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2198    0.3553   -2.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    0.7513   -0.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9494    0.0976    0.7908 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9573    1.2135    0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2039   -0.0291    3.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238    0.0950    2.3706 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0221   -3.0886   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0073   -3.9581   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3435   -3.7205   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0279   -2.3169    0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6982   -1.7083    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7314   -1.4391    2.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6505   -0.6762    3.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8084   -2.3115    2.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    1.2984    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    0.7342    1.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    2.4081   -0.4231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    2.8486    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    3.8831   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    4.4287    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7251    5.8982   -0.0590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3999    6.4745    1.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536    6.0707   -0.9688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7273    7.0026   -2.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257    8.3193   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669    9.3467   -2.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278    9.0014   -3.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552    9.9524   -4.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208    7.7129   -4.2120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769    6.7149   -3.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    5.4951   -3.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    4.7399   -1.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7095   -2.3308   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0048   -1.5489   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4374   -3.1956   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697   -0.6299   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -2.0362   -3.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130   -3.4498   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307   -2.8400   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -1.8827    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -3.7119    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789   -4.3771   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5919   -5.8363    2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2791   -2.7205    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -2.4994   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7274    0.7274   -3.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -0.4844   -3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    1.5398   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -0.5791    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -1.4018    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -0.6772    3.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    1.0304    3.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   -0.1679    4.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    1.0480    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576    0.4746    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2121   -2.3969    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7155    0.0508    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4893   -0.9682   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900   -3.2653   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7286   -4.8559   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0806   -4.4504   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3141   -1.4794    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9889   -0.8206    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   -2.1568    3.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    2.9186   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240    2.2863    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    4.2268    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898    3.9859   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6231    6.3870   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    6.8139    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    6.3907   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    8.5853   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   10.3833   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166    7.4753   -5.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 32 41  1  0
 41 42  2  0
 41 43  1  0
 22 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  2  0
 52 61  1  0
 15  9  1  0
 40 34  1  0
 61 48  1  0
 59 53  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  6
  3 66  1  0
  3 67  1  0
  6 68  1  0
  7 69  1  1
  8 70  1  0
  8 71  1  0
 10 72  1  0
 11 73  1  0
 12 74  1  0
 14 75  1  0
 15 76  1  0
 19 77  1  0
 19 78  1  0
 19 79  1  0
 20 80  1  6
 21 81  1  0
 21 82  1  0
 21 83  1  0
 22 84  1  6
 23 85  1  0
 26 86  1  6
 27 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 31 91  1  0
 32 92  1  6
 33 93  1  0
 33 94  1  0
 35 95  1  0
 36 96  1  0
 37 97  1  0
 39 98  1  0
 40 99  1  0
 43100  1  0
 46101  1  0
 47102  1  0
 49103  1  0
 49104  1  0
 50105  1  6
 51106  1  0
 52107  1  1
 54108  1  0
 55109  1  0
 58110  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.785  -2.220  -0.939  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.622  -1.670  -1.756  0.00  0.00           C+0
HETATM    3  N   UNK     0      -6.431  -2.507  -2.918  0.00  0.00           N+0
HETATM    4  C   UNK     0      -5.428  -1.626  -0.886  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.445  -0.986   0.192  0.00  0.00           O+0
HETATM    6  N   UNK     0      -4.265  -2.304  -1.266  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.018  -2.337  -0.481  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.602  -3.711  -0.159  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.732  -4.328   0.647  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.747  -5.043   0.073  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.759  -5.578   0.831  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.783  -5.411   2.198  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.758  -4.688   2.780  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.765  -4.511   4.146  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.736  -4.148   2.012  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.047  -1.390  -1.025  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.563  -0.306  -1.546  0.00  0.00           O+0
HETATM   18  N   UNK     0      -0.659  -1.437  -1.088  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.117  -2.609  -0.701  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.138  -0.266  -1.471  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.220   0.355  -2.755  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.255   0.751  -0.338  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.949   0.098   0.791  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.290   0.377   1.121  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.957   1.214   0.447  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.937  -0.319   2.276  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.204  -0.029   3.558  0.00  0.00           C+0
HETATM   28  N   UNK     0       4.324   0.095   2.371  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.338  -0.824   2.044  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.046  -1.988   1.686  0.00  0.00           O+0
HETATM   31  N   UNK     0       6.696  -0.444   2.114  0.00  0.00           N+0
HETATM   32  C   UNK     0       7.736  -1.430   1.757  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.335  -0.988   0.424  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.374  -1.938   0.018  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.022  -3.089  -0.672  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.007  -3.958  -1.071  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.344  -3.720  -0.806  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.694  -2.586  -0.126  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.028  -2.317   0.156  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.698  -1.708   0.278  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.731  -1.439   2.823  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.650  -0.676   3.810  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.808  -2.312   2.772  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.015   1.298   0.130  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.605   0.734   1.134  0.00  0.00           O+0
HETATM   46  N   UNK     0      -1.663   2.408  -0.423  0.00  0.00           N+0
HETATM   47  C   UNK     0      -2.905   2.849   0.115  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.569   3.883  -0.345  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.875   4.429   0.140  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.725   5.898  -0.059  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.400   6.474   1.184  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.554   6.071  -0.969  0.00  0.00           C+0
HETATM   53  N   UNK     0      -3.727   7.003  -2.030  0.00  0.00           N+0
HETATM   54  C   UNK     0      -3.626   8.319  -1.679  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.767   9.347  -2.570  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.028   9.001  -3.901  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.155   9.952  -4.713  0.00  0.00           O+0
HETATM   58  N   UNK     0      -4.121   7.713  -4.212  0.00  0.00           N+0
HETATM   59  C   UNK     0      -3.977   6.715  -3.312  0.00  0.00           C+0
HETATM   60  O   UNK     0      -4.067   5.495  -3.621  0.00  0.00           O+0
HETATM   61  O   UNK     0      -3.234   4.740  -1.396  0.00  0.00           O+0
HETATM   62  H   UNK     0      -8.710  -2.331  -1.508  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.005  -1.549  -0.078  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.437  -3.196  -0.502  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.870  -0.630  -2.105  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.800  -2.036  -3.605  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.113  -3.450  -2.645  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.231  -2.840  -2.159  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.373  -1.883   0.519  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.760  -3.712   0.547  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.479  -4.377  -1.036  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.747  -5.192  -1.014  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.559  -6.134   0.375  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.592  -5.836   2.813  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.042  -3.988   4.633  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.951  -3.580   2.545  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.242  -3.543  -1.208  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.279  -2.720   0.367  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.172  -2.499  -1.142  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.224  -0.652  -1.550  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.979   1.147  -2.739  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.727   0.727  -3.237  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.528  -0.484  -3.451  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.916   1.540  -0.701  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.410  -0.579   1.342  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.846  -1.402   2.042  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.284  -0.677   3.592  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.820   1.030   3.544  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.832  -0.168   4.448  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.558   1.048   2.671  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.058   0.475   2.396  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.212  -2.397   1.585  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.716   0.051   0.543  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.489  -0.968  -0.311  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.990  -3.265  -0.874  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.729  -4.856  -1.611  0.00  0.00           H+0
HETATM   97  H   UNK     0      12.081  -4.450  -1.149  0.00  0.00           H+0
HETATM   98  H   UNK     0      13.314  -1.479   0.659  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.989  -0.821   0.806  0.00  0.00           H+0
HETATM  100  H   UNK     0      10.672  -2.157   3.250  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.239   2.919  -1.218  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.324   2.286   0.963  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.053   4.227   1.211  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.690   3.986  -0.478  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.623   6.387  -0.492  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.214   6.814   1.638  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.644   6.391  -0.376  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.422   8.585  -0.634  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.679  10.383  -2.251  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.317   7.475  -5.213  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3    4   65                                             
CONECT    3    2   66   67                                                  
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   68                                                  
CONECT    7    6    8   16   69                                             
CONECT    8    7    9   70   71                                             
CONECT    9    8   10   15                                                  
CONECT   10    9   11   72                                                  
CONECT   11   10   12   73                                                  
CONECT   12   11   13   74                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   75                                                       
CONECT   15   13    9   76                                                  
CONECT   16    7   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   77   78   79                                             
CONECT   20   18   21   22   80                                             
CONECT   21   20   81   82   83                                             
CONECT   22   20   23   44   84                                             
CONECT   23   22   24   85                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   86                                             
CONECT   27   26   87   88   89                                             
CONECT   28   26   29   90                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   91                                                  
CONECT   32   31   33   41   92                                             
CONECT   33   32   34   93   94                                             
CONECT   34   33   35   40                                                  
CONECT   35   34   36   95                                                  
CONECT   36   35   37   96                                                  
CONECT   37   36   38   97                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   98                                                       
CONECT   40   38   34   99                                                  
CONECT   41   32   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41  100                                                       
CONECT   44   22   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47  101                                                  
CONECT   47   46   48  102                                                  
CONECT   48   47   49   61                                                  
CONECT   49   48   50  103  104                                             
CONECT   50   49   51   52  105                                             
CONECT   51   50  106                                                       
CONECT   52   50   53   61  107                                             
CONECT   53   52   54   59                                                  
CONECT   54   53   55  108                                                  
CONECT   55   54   56  109                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59  110                                                  
CONECT   59   58   60   53                                                  
CONECT   60   59                                                            
CONECT   61   52   48                                                       
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70    8                                                            
CONECT   71    8                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   14                                                            
CONECT   76   15                                                            
CONECT   77   19                                                            
CONECT   78   19                                                            
CONECT   79   19                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   22                                                            
CONECT   85   23                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   33                                                            
CONECT   95   35                                                            
CONECT   96   36                                                            
CONECT   97   37                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   43                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   49                                                            
CONECT  104   49                                                            
CONECT  105   50                                                            
CONECT  106   51                                                            
CONECT  107   52                                                            
CONECT  108   54                                                            
CONECT  109   55                                                            
CONECT  110   58                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  226    0
END

RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
   -7.7853   -2.2201   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-({[(1S)-1-{[(1S,2S)-2-[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2Z,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-ylidene]methyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}amino)-3-(3-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₃₉H₄₉N₉O₁₃

Average Mass

851.8710 Da

Monoisotopic Mass

851.34498 Da

IUPAC Name

(2S)-2-({[(1S)-1-{[(1S,2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2Z,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)propyl]carbamoyl}ethyl]carbamoyl}amino)-3-(3-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-({[(1S)-1-{[(1S,2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2Z,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)propyl]carbamoyl}ethyl]carbamoyl}amino)-3-(3-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](N)C(=O)N[C@@H](CC1=CC(O)=CC=C1)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](CC1=CC(O)=CC=C1)C(O)=O)C(=O)N\C=C1\C[C@@H](O)[C@@H](O1)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C39H49N9O13/c1-19(40)32(53)43-27(15-22-7-5-9-24(49)13-22)35(56)47(4)21(3)31(34(55)41-18-26-17-29(51)36(61-26)48-12-11-30(52)45-39(48)60)46-33(54)20(2)42-38(59)44-28(37(57)58)16-23-8-6-10-25(50)14-23/h5-14,18-21,27-29,31,36,49-51H,15-17,40H2,1-4H3,(H,41,55)(H,43,53)(H,46,54)(H,57,58)(H2,42,44,59)(H,45,52,60)/b26-18-/t19-,20-,21-,27-,28-,29+,31-,36+/m0/s1

InChI Key

NMVHSWKLTKXTCN-UEXGXZKGSA-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 coeruleorubidus	NPAtlas	2498264

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.62	ALOGPS
logP	-4.6	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	8.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	331.39 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	212.41 m³·mol⁻¹	ChemAxon
Polarizability	86.45 Å³	ChemAxon
Number of Rings	4	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

NPA024848

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

145720655

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pacidamycin 3 (NP0012999)

MOL for NP0012999 (Pacidamycin 3)

3D MOL for NP0012999 (Pacidamycin 3)

3D SDF for NP0012999 (Pacidamycin 3)

3D-SDF for NP0012999 (Pacidamycin 3)

PDB for NP0012999 (Pacidamycin 3)

3D PDB for NP0012999 (Pacidamycin 3)

SMILES for NP0012999 (Pacidamycin 3)

INCHI for NP0012999 (Pacidamycin 3)

Structure for NP0012999 (Pacidamycin 3)

3D Structure for NP0012999 (Pacidamycin 3)