NP-MRD: Showing NP-Card for Pacidamycin 5T (NP0003616)

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Record Information

Version

2.0

Created at

2020-12-09 00:48:57 UTC

Updated at

2021-07-15 16:46:54 UTC

NP-MRD ID

NP0003616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pacidamycin 5T

Provided By

NPAtlas

Description

Pacidamycin 5T is found in Streptomyces coeruleorubidus. Based on a literature review very few articles have been published on 2-({[1-({2-[2-amino-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2Z)-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


  Mrv1652307012117103D          

100103  0  0  0  0            999 V2000
   -4.2272    0.9362    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    0.5502   -0.4224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9886    1.0490   -1.7345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    2.2887   -2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047    2.9378   -1.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725    2.6983   -3.4751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    3.8734   -4.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4088    5.1690   -3.6259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5957    5.9032   -2.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    5.6820   -1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    6.4534   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484    7.4455   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    7.6880   -2.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    8.6956   -2.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    6.9104   -3.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    3.8938   -5.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341    2.9655   -6.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    5.0591   -5.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556   -0.9574   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795   -1.6782   -0.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -1.4287    0.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -1.9976    0.4918 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7267   -1.3905   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -1.5795   -1.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   -0.7581    0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -0.1110    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    0.1250    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    0.8225    2.2790 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8990    1.0604    3.7012 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0408    2.1487    3.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -0.2290    3.9177 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4252   -0.4008    5.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -0.1153    6.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -0.3603    7.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672   -0.8861    7.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -1.1015    8.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -1.1602    6.1534 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.9096    5.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -1.2063    3.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -0.2710    2.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -3.4881   -0.0715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4781   -4.2521    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -4.0077    0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760   -4.1671    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -4.3769   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -4.3754   -2.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -4.7548   -1.3318 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8419   -4.5635   -0.1231 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.7079   -3.9144   -2.4173 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9522   -4.0199   -3.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681   -5.1435   -4.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -5.2323   -5.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -4.2377   -6.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055   -3.0896   -5.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -2.0499   -5.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -2.9774   -4.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043    1.2272   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    0.0656    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707    1.7416    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    1.0169    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    0.3806   -2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    1.9460   -3.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    3.6562   -4.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    5.1116   -3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    5.9282   -4.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334    4.9397   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    6.2413    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    8.0707   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    8.5670   -2.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    7.2289   -4.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    5.0508   -4.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -0.2269    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -2.1226    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817   -0.5110   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    0.2478   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    1.8370    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296    0.2341    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749    1.2380    4.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    2.1422    4.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -1.0391    3.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    0.2858    6.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -0.1350    8.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.5697    6.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   -3.4080   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -5.3717    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -4.1410   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -3.9599    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -3.9872    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -5.1935    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -3.4683    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -5.7842   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469   -3.8275   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023   -5.4624    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -2.8543   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -4.2403   -2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -5.9532   -4.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831   -6.1747   -6.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -4.3369   -7.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -2.0928   -6.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527   -2.0882   -3.5390 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  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
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  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  2  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  2  0  0  0  0
 31 40  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 15  9  1  0  0  0  0
 40 27  1  0  0  0  0
 56 50  1  0  0  0  0
 38 32  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 60  1  1  0  0  0
  3 61  1  0  0  0  0
  6 62  1  0  0  0  0
  7 63  1  6  0  0  0
  8 64  1  0  0  0  0
  8 65  1  0  0  0  0
 10 66  1  0  0  0  0
 11 67  1  0  0  0  0
 12 68  1  0  0  0  0
 14 69  1  0  0  0  0
 15 70  1  0  0  0  0
 18 71  1  0  0  0  0
 21 72  1  0  0  0  0
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 33 81  1  0  0  0  0
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 51 96  1  0  0  0  0
 52 97  1  0  0  0  0
 53 98  1  0  0  0  0
 55 99  1  0  0  0  0
 56100  1  0  0  0  0
M  END

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
   -4.2272    0.9362    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    0.5502   -0.4224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9886    1.0490   -1.7345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    2.2887   -2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047    2.9378   -1.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725    2.6983   -3.4751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    3.8734   -4.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4088    5.1690   -3.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    5.9032   -2.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    5.6820   -1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    6.4534   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484    7.4455   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    7.6880   -2.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    8.6956   -2.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    6.9104   -3.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    3.8938   -5.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341    2.9655   -6.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    5.0591   -5.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6795   -1.6782   -0.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -1.4287    0.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -1.9976    0.4918 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7267   -1.3905   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -1.5795   -1.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2328    0.1250    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    0.8225    2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    1.0604    3.7012 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0408    2.1487    3.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -0.2290    3.9177 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4252   -0.4008    5.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -0.1153    6.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -0.3603    7.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672   -0.8861    7.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -1.1015    8.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -1.1602    6.1534 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.9096    5.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -1.2063    3.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -0.2710    2.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -3.4881   -0.0715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4781   -4.2521    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -4.0077    0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117103D          

100103  0  0  0  0            999 V2000
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 33 34  2  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  2  0  0  0  0
 31 40  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 15  9  1  0  0  0  0
 40 27  1  0  0  0  0
 56 50  1  0  0  0  0
 38 32  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 60  1  1  0  0  0
  3 61  1  0  0  0  0
  6 62  1  0  0  0  0
  7 63  1  6  0  0  0
  8 64  1  0  0  0  0
  8 65  1  0  0  0  0
 10 66  1  0  0  0  0
 11 67  1  0  0  0  0
 12 68  1  0  0  0  0
 14 69  1  0  0  0  0
 15 70  1  0  0  0  0
 18 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 73  1  1  0  0  0
 25 74  1  0  0  0  0
 26 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  1  0  0  0
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 31 80  1  6  0  0  0
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 34 82  1  0  0  0  0
 37 83  1  0  0  0  0
 41 84  1  6  0  0  0
 42 85  1  0  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 44 88  1  0  0  0  0
 44 89  1  0  0  0  0
 44 90  1  0  0  0  0
 47 91  1  6  0  0  0
 48 92  1  0  0  0  0
 48 93  1  0  0  0  0
 49 94  1  0  0  0  0
 49 95  1  0  0  0  0
 51 96  1  0  0  0  0
 52 97  1  0  0  0  0
 53 98  1  0  0  0  0
 55 99  1  0  0  0  0
 56100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003616

> <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])[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/C36H44N8O12/c1-18(39-35(54)40-26(34(52)53)15-21-7-5-9-23(46)13-21)30(49)42-29(19(2)43(3)32(51)25(37)14-20-6-4-8-22(45)12-20)31(50)38-17-24-16-27(47)33(56-24)44-11-10-28(48)41-36(44)55/h4-13,17-19,25-27,29,33,45-47H,14-16,37H2,1-3H3,(H,38,50)(H,42,49)(H,52,53)(H2,39,40,54)(H,41,48,55)/b24-17-/t18-,19-,25+,26-,27+,29-,33-/m0/s1

> <INCHI_KEY>
IITFQSGNPIUSKU-ULJHMMPZSA-N

> <FORMULA>
C36H44N8O12

> <MOLECULAR_WEIGHT>
780.792

> <EXACT_MASS>
780.307868889

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
77.96525669552692

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(1S)-1-{[(1S,2S)-2-[(2R)-2-amino-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2Z,4R,5S)-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>
0.61

> <JCHEM_LOGP>
-4.030178726911299

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.073451489065945

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2812243935952097

> <JCHEM_PKA_STRONGEST_BASIC>
7.946296548660414

> <JCHEM_POLAR_SURFACE_AREA>
302.29

> <JCHEM_REFRACTIVITY>
195.10829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(1S)-1-{[(1S,2S)-2-[(2R)-2-amino-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2Z,4R,5S)-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

100103  0  0  0  0  0  0  0  0999 V2000
   -4.2272    0.9362    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    0.5502   -0.4224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9886    1.0490   -1.7345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    2.2887   -2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047    2.9378   -1.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725    2.6983   -3.4751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    3.8734   -4.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4088    5.1690   -3.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    5.9032   -2.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    5.6820   -1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    6.4534   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484    7.4455   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    7.6880   -2.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    8.6956   -2.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    6.9104   -3.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    3.8938   -5.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341    2.9655   -6.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    5.0591   -5.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556   -0.9574   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795   -1.6782   -0.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -1.4287    0.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -1.9976    0.4918 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7267   -1.3905   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -1.5795   -1.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   -0.7581    0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -0.1110    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    0.1250    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    0.8225    2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    1.0604    3.7012 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0408    2.1487    3.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -0.2290    3.9177 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4252   -0.4008    5.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -0.1153    6.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -0.3603    7.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672   -0.8861    7.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -1.1015    8.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -1.1602    6.1534 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.9096    5.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -1.2063    3.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -0.2710    2.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -3.4881   -0.0715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4781   -4.2521    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -4.0077    0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760   -4.1671    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -4.3769   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -4.3754   -2.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -4.7548   -1.3318 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8419   -4.5635   -0.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -3.9144   -2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -4.0199   -3.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681   -5.1435   -4.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -5.2323   -5.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -4.2377   -6.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055   -3.0896   -5.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -2.0499   -5.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -2.9774   -4.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043    1.2272   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    0.0656    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707    1.7416    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    1.0169    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    0.3806   -2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    1.9460   -3.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    3.6562   -4.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    5.1116   -3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    5.9282   -4.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334    4.9397   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    6.2413    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    8.0707   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    8.5670   -2.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    7.2289   -4.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    5.0508   -4.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -0.2269    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -2.1226    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7513    0.2478   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    1.8370    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296    0.2341    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749    1.2380    4.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    2.1422    4.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -1.0391    3.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    0.2858    6.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -0.1350    8.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.5697    6.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   -3.4080   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -5.3717    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -4.1410   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -3.9599    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -3.9872    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -5.1935    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -3.4683    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5469   -3.8275   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023   -5.4624    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -2.8543   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -4.2403   -2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -5.9532   -4.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831   -6.1747   -6.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -4.3369   -7.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -2.0928   -6.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527   -2.0882   -3.5390 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  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
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 12 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
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 27 28  1  0
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 34 35  1  0
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 31 40  1  0
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 50 51  2  0
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 56 50  1  0
 38 32  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  1
  3 61  1  0
  6 62  1  0
  7 63  1  6
  8 64  1  0
  8 65  1  0
 10 66  1  0
 11 67  1  0
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 14 69  1  0
 15 70  1  0
 18 71  1  0
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 26 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  1
 30 79  1  0
 31 80  1  6
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 37 83  1  0
 41 84  1  6
 42 85  1  0
 42 86  1  0
 42 87  1  0
 44 88  1  0
 44 89  1  0
 44 90  1  0
 47 91  1  6
 48 92  1  0
 48 93  1  0
 49 94  1  0
 49 95  1  0
 51 96  1  0
 52 97  1  0
 53 98  1  0
 55 99  1  0
 56100  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.227   0.936   0.410  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.008   0.550  -0.422  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.989   1.049  -1.734  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.502   2.289  -2.238  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.305   2.938  -1.604  0.00  0.00           O+0
HETATM    6  N   UNK     0      -2.973   2.698  -3.475  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.108   3.873  -4.242  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.409   5.169  -3.626  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.596   5.903  -2.653  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.616   5.682  -1.309  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.842   6.453  -0.412  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.048   7.446  -0.899  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.012   7.688  -2.246  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.207   8.696  -2.713  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.789   6.910  -3.087  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.993   3.894  -5.265  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.734   2.966  -6.041  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.183   5.059  -5.324  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.756  -0.957  -0.400  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.680  -1.678  -0.840  0.00  0.00           O+0
HETATM   21  N   UNK     0      -1.578  -1.429   0.044  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.370  -1.998   0.492  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.727  -1.391  -0.379  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.367  -1.579  -1.619  0.00  0.00           O+0
HETATM   25  N   UNK     0       1.838  -0.758   0.019  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.976  -0.111   0.410  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.233   0.125   1.692  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.420   0.823   2.279  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.899   1.060   3.701  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.041   2.149   3.696  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.199  -0.229   3.918  0.00  0.00           C+0
HETATM   32  N   UNK     0       2.425  -0.401   5.071  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.957  -0.115   6.277  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.230  -0.360   7.434  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.967  -0.886   7.397  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.339  -1.101   8.459  0.00  0.00           O+0
HETATM   37  N   UNK     0       0.463  -1.160   6.153  0.00  0.00           N+0
HETATM   38  C   UNK     0       1.202  -0.910   5.056  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.616  -1.206   3.935  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.400  -0.271   2.704  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.358  -3.488  -0.072  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.478  -4.252   0.535  0.00  0.00           C+0
HETATM   43  N   UNK     0       0.955  -4.008   0.048  0.00  0.00           N+0
HETATM   44  C   UNK     0       1.576  -4.167   1.364  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.647  -4.377  -1.147  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.943  -4.375  -2.228  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.043  -4.755  -1.332  0.00  0.00           C+0
HETATM   48  N   UNK     0       3.842  -4.564  -0.123  0.00  0.00           N+0
HETATM   49  C   UNK     0       3.708  -3.914  -2.417  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.952  -4.020  -3.701  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.068  -5.144  -4.447  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.333  -5.232  -5.646  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.516  -4.238  -6.068  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.406  -3.090  -5.300  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.594  -2.050  -5.671  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.110  -2.977  -4.129  0.00  0.00           C+0
HETATM   57  H   UNK     0      -5.104   1.227  -0.227  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.505   0.066   1.007  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.971   1.742   1.091  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.167   1.017   0.210  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.499   0.381  -2.452  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.334   1.946  -3.966  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.068   3.656  -4.868  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.513   5.112  -3.206  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.608   5.928  -4.463  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.233   4.940  -0.819  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.919   6.241   0.673  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.426   8.071  -0.263  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.737   8.567  -2.978  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.689   7.229  -4.152  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.332   5.051  -4.680  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.122  -0.227   0.442  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.204  -2.123   1.522  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.182  -0.511  -1.275  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.751   0.248  -0.298  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.542   1.837   1.852  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.330   0.234   2.223  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.775   1.238   4.373  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.645   2.142   4.654  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.940  -1.039   3.744  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.921   0.286   6.412  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.628  -0.135   8.412  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.489  -1.570   6.123  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.648  -3.408  -1.175  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.288  -5.372   0.475  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.416  -4.141  -0.055  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.697  -3.960   1.576  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.802  -3.987   2.136  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.933  -5.194   1.532  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.372  -3.468   1.559  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.121  -5.784  -1.724  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.547  -3.828  -0.228  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.302  -5.462   0.113  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.787  -2.854  -2.080  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.747  -4.240  -2.509  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.720  -5.953  -4.128  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.483  -6.175  -6.194  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.954  -4.337  -7.001  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.045  -2.093  -6.540  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.053  -2.088  -3.539  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   19   60                                             
CONECT    3    2    4   61                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   62                                                  
CONECT    7    6    8   16   63                                             
CONECT    8    7    9   64   65                                             
CONECT    9    8   10   15                                                  
CONECT   10    9   11   66                                                  
CONECT   11   10   12   67                                                  
CONECT   12   11   13   68                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   69                                                       
CONECT   15   13    9   70                                                  
CONECT   16    7   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   71                                                       
CONECT   19    2   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   72                                                  
CONECT   22   21   23   41   73                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   74                                                  
CONECT   26   25   27   75                                                  
CONECT   27   26   28   40                                                  
CONECT   28   27   29   76   77                                             
CONECT   29   28   30   31   78                                             
CONECT   30   29   79                                                       
CONECT   31   29   32   40   80                                             
CONECT   32   31   33   38                                                  
CONECT   33   32   34   81                                                  
CONECT   34   33   35   82                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   83                                                  
CONECT   38   37   39   32                                                  
CONECT   39   38                                                            
CONECT   40   31   27                                                       
CONECT   41   22   42   43   84                                             
CONECT   42   41   85   86   87                                             
CONECT   43   41   44   45                                                  
CONECT   44   43   88   89   90                                             
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49   91                                             
CONECT   48   47   92   93                                                  
CONECT   49   47   50   94   95                                             
CONECT   50   49   51   56                                                  
CONECT   51   50   52   96                                                  
CONECT   52   51   53   97                                                  
CONECT   53   52   54   98                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54   99                                                       
CONECT   56   54   50  100                                                  
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    8                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   18                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   37                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   42                                                            
CONECT   87   42                                                            
CONECT   88   44                                                            
CONECT   89   44                                                            
CONECT   90   44                                                            
CONECT   91   47                                                            
CONECT   92   48                                                            
CONECT   93   48                                                            
CONECT   94   49                                                            
CONECT   95   49                                                            
CONECT   96   51                                                            
CONECT   97   52                                                            
CONECT   98   53                                                            
CONECT   99   55                                                            
CONECT  100   56                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  206    0
END

RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
   -4.2272    0.9362    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    0.5502   -0.4224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9886    1.0490   -1.7345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    2.2887   -2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047    2.9378   -1.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725    2.6983   -3.4751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    3.8734   -4.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4088    5.1690   -3.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    5.9032   -2.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    5.6820   -1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    6.4534   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484    7.4455   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    7.6880   -2.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    8.6956   -2.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    6.9104   -3.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    3.8938   -5.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341    2.9655   -6.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    5.0591   -5.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556   -0.9574   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795   -1.6782   -0.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -1.4287    0.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -1.9976    0.4918 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7267   -1.3905   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -1.5795   -1.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   -0.7581    0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -0.1110    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    0.1250    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    0.8225    2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    1.0604    3.7012 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0408    2.1487    3.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -0.2290    3.9177 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4252   -0.4008    5.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -0.1153    6.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -0.3603    7.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672   -0.8861    7.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -1.1015    8.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -1.1602    6.1534 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.9096    5.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -1.2063    3.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -0.2710    2.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -3.4881   -0.0715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4781   -4.2521    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -4.0077    0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760   -4.1671    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -4.3769   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -4.3754   -2.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -4.7548   -1.3318 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8419   -4.5635   -0.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -3.9144   -2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -4.0199   -3.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681   -5.1435   -4.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -5.2323   -5.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -4.2377   -6.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055   -3.0896   -5.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -2.0499   -5.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -2.9774   -4.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043    1.2272   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    0.0656    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707    1.7416    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    1.0169    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    0.3806   -2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    1.9460   -3.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    3.6562   -4.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    5.1116   -3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    5.9282   -4.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334    4.9397   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    6.2413    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    8.0707   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    8.5670   -2.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    7.2289   -4.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1217   -0.2269    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -2.1226    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8023   -3.9872    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -5.1935    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -3.4683    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -5.7842   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469   -3.8275   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023   -5.4624    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -2.8543   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -4.2403   -2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -5.9532   -4.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831   -6.1747   -6.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -4.3369   -7.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -2.0928   -6.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527   -2.0882   -3.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-({[1-({2-[2-amino-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2Z)-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

C₃₆H₄₄N₈O₁₂

Average Mass

780.7920 Da

Monoisotopic Mass

780.30787 Da

IUPAC Name

(2S)-2-({[(1S)-1-{[(1S,2S)-2-[(2R)-2-amino-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2Z,4R,5S)-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-[(2R)-2-amino-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2Z,4R,5S)-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

CC(NC(=O)NC(CC1=CC(O)=CC=C1)C(O)=O)C(=O)NC(C(C)N(C)C(=O)C(N)CC1=CC(O)=CC=C1)C(=O)N\C=C1\CC(O)C(O1)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C36H44N8O12/c1-18(39-35(54)40-26(34(52)53)15-21-7-5-9-23(46)13-21)30(49)42-29(19(2)43(3)32(51)25(37)14-20-6-4-8-22(45)12-20)31(50)38-17-24-16-27(47)33(56-24)44-11-10-28(48)41-36(44)55/h4-13,17-19,25-27,29,33,45-47H,14-16,37H2,1-3H3,(H,38,50)(H,42,49)(H,52,53)(H2,39,40,54)(H,41,48,55)/b24-17-

InChI Key

IITFQSGNPIUSKU-ULJHMMPZSA-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	11217807

Species Where Detected

Species Name	Source	Reference
Streptomyces coeruleorubidus NRRL 18370	KNApSAcK Database	22123792

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	0.61	ALOGPS
logP	-4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	7.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	302.29 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	195.11 m³·mol⁻¹	ChemAxon
Polarizability	77.97 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

NPA008976

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8072758

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9897097

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pacidamycin 5T (NP0003616)

MOL for NP0003616 (Pacidamycin 5T)

3D MOL for NP0003616 (Pacidamycin 5T)

3D SDF for NP0003616 (Pacidamycin 5T)

3D-SDF for NP0003616 (Pacidamycin 5T)

PDB for NP0003616 (Pacidamycin 5T)

3D PDB for NP0003616 (Pacidamycin 5T)

SMILES for NP0003616 (Pacidamycin 5T)

INCHI for NP0003616 (Pacidamycin 5T)

Structure for NP0003616 (Pacidamycin 5T)

3D Structure for NP0003616 (Pacidamycin 5T)