NP-MRD: Showing NP-Card for Apelin-13 (NP0339112)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 19:44:36 UTC

Updated at

2024-09-11 19:44:36 UTC

NP-MRD ID

NP0339112

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Apelin-13

Description

Apelin-13, also known as apelin-13 peptide, belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Apelin-13 is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303102016462D          

109113  0  0  1  0            999 V2000
   18.1251  -11.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7487  -12.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1963  -13.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9247  -12.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4772  -12.0019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6532  -12.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2056  -11.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2314  -12.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5482  -13.3534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2436  -13.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6422  -13.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0999  -14.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3892  -14.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0728  -13.9513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6525  -14.7063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8789  -14.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5941  -13.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532  -13.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5431  -12.4859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7689  -12.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8004  -13.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9765  -15.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4483  -16.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7895  -15.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0742  -16.4239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8871  -16.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1719  -17.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9848  -17.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5129  -16.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3259  -16.9861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5460  -17.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7330  -16.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8307  -17.8319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6436  -17.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9283  -18.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4591  -19.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6028  -18.7400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0810  -18.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8681  -18.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8764  -19.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0944  -19.4026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9016  -20.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3979  -20.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8909  -20.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3348  -21.0483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3297  -20.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8807  -20.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8755  -20.0235    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264  -19.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7031  -21.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4896  -21.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2471  -22.4761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4229  -22.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2022  -23.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8900  -23.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5358  -23.2489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3495  -23.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7138  -22.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6382  -24.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4518  -24.2945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7405  -25.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2156  -25.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5043  -26.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9794  -27.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1657  -26.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8770  -26.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4020  -25.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9767  -23.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7904  -23.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6881  -22.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8536  -11.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4060  -10.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5820  -10.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7824   -9.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3349   -9.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5109   -9.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0634   -8.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2394   -8.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7918   -7.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9678   -7.8847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1682   -7.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6064   -9.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9828   -9.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5353   -8.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8068   -9.0244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3243   -9.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0953   -9.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0543   -8.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2579   -8.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9642   -7.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1497   -7.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4850   -6.9228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2995   -7.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8204   -6.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6349   -6.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1557   -5.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9702   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2639   -6.8076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4910   -5.3968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1914   -6.1519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3768   -6.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8560   -6.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0832   -5.2498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2687   -5.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7479   -5.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9334   -5.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4126   -6.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6396   -4.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6040   -4.6100    0.0000 N   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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 71  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 31  1  0  0  0  0
 26 27  1  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
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 56  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  6  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 68  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 67  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
 74 75  1  6  0  0  0
 74 82  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 85 83  1  6  0  0  0
 85 86  1  0  0  0  0
 85 89  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  2  0  0  0  0
 90 92  1  0  0  0  0
 92 93  1  1  0  0  0
 92100  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  2  0  0  0  0
 97 98  1  0  0  0  0
 97 99  1  0  0  0  0
100101  1  0  0  0  0
101102  2  0  0  0  0
101103  1  0  0  0  0
103104  1  0  0  0  0
103109  1  6  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
106107  2  0  0  0  0
106108  1  0  0  0  0
M  END


  Mrv1652303102016462D          

109113  0  0  1  0            999 V2000
   18.1251  -11.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7487  -12.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1963  -13.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9247  -12.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4772  -12.0019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6532  -12.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2056  -11.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2314  -12.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5482  -13.3534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2436  -13.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6422  -13.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0999  -14.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3892  -14.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0728  -13.9513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6525  -14.7063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8789  -14.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5941  -13.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532  -13.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5431  -12.4859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7689  -12.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8004  -13.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9765  -15.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4483  -16.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7895  -15.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0742  -16.4239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8871  -16.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1719  -17.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9848  -17.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5129  -16.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3259  -16.9861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5460  -17.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7330  -16.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8307  -17.8319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6436  -17.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9283  -18.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4591  -19.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6028  -18.7400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0810  -18.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8681  -18.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8764  -19.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0944  -19.4026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9016  -20.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3979  -20.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8909  -20.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3348  -21.0483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3297  -20.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8807  -20.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8755  -20.0235    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264  -19.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7031  -21.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4896  -21.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2471  -22.4761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4229  -22.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2022  -23.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8900  -23.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5358  -23.2489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3495  -23.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7138  -22.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6382  -24.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4518  -24.2945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7405  -25.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2156  -25.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5043  -26.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9794  -27.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1657  -26.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8770  -26.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4020  -25.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9767  -23.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7904  -23.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6881  -22.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8536  -11.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4060  -10.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5820  -10.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7824   -9.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3349   -9.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5109   -9.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0634   -8.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2394   -8.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7918   -7.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9678   -7.8847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1682   -7.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6064   -9.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9828   -9.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5353   -8.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8068   -9.0244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3243   -9.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0953   -9.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0543   -8.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2579   -8.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9642   -7.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1497   -7.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4850   -6.9228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2995   -7.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8204   -6.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6349   -6.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1557   -5.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9702   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2639   -6.8076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4910   -5.3968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1914   -6.1519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3768   -6.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8560   -6.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0832   -5.2498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2687   -5.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7479   -5.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9334   -5.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4126   -6.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6396   -4.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6040   -4.6100    0.0000 N   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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 71  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 31  1  0  0  0  0
 26 27  1  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
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 56  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  6  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 68  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 67  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
 74 75  1  6  0  0  0
 74 82  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 85 83  1  6  0  0  0
 85 86  1  0  0  0  0
 85 89  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  2  0  0  0  0
 90 92  1  0  0  0  0
 92 93  1  1  0  0  0
 92100  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  2  0  0  0  0
 97 98  1  0  0  0  0
 97 99  1  0  0  0  0
100101  1  0  0  0  0
101102  2  0  0  0  0
101103  1  0  0  0  0
103104  1  0  0  0  0
103109  1  6  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
106107  2  0  0  0  0
106108  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/t42-,43+,44-,45-,46+,47-,48-,49+,50-,51+,52+,53-/m0/s1

> <INCHI_KEY>
XXCCRHIAIBQDPX-YHQCEEEXSA-N

> <FORMULA>
C69H111N23O16S

> <MOLECULAR_WEIGHT>
1550.829

> <EXACT_MASS>
1549.829985309

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
220

> <JCHEM_AVERAGE_POLARIZABILITY>
161.88759866107935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-10.303692632330986

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
11.926919434800453

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.462125407704565

> <JCHEM_PKA_STRONGEST_BASIC>
11.122385391375682

> <JCHEM_POLAR_SURFACE_AREA>
632.9699999999999

> <JCHEM_REFRACTIVITY>
397.31700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(3H-imidazol-4-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      33.834 -22.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.131 -23.621   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.966 -24.914   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.593 -23.697   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.757 -22.404   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.219 -22.480   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      28.384 -21.186   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      28.432 -23.755   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      29.023 -24.926   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.321 -24.957   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      31.065 -26.115   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      28.186 -26.270   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      28.727 -27.264   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      26.269 -26.042   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      25.485 -27.452   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.041 -27.242   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.509 -25.797   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.366 -24.517   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      23.414 -23.307   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      21.969 -23.838   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      22.027 -25.377   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      26.089 -28.950   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      25.103 -30.133   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      27.607 -29.213   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      28.139 -30.658   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.656 -30.920   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.188 -32.366   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.705 -32.628   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.691 -31.445   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      34.208 -31.707   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      27.153 -31.841   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      25.635 -31.578   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      27.684 -33.286   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      29.201 -33.549   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.733 -34.994   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      28.857 -36.110   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      30.992 -34.981   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      31.885 -33.727   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.354 -34.188   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.369 -35.728   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.910 -36.218   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      31.550 -37.459   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      32.476 -38.248   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      29.663 -37.723   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      28.625 -39.290   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.749 -39.175   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.911 -37.492   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0      24.034 -37.377   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      23.196 -35.695   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.312 -40.670   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      30.781 -40.397   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      28.461 -41.955   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      26.923 -42.022   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.511 -43.506   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.795 -44.356   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      29.000 -43.398   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      30.519 -43.653   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      31.199 -42.662   0.000  0.00  0.00           O+0
HETATM   59  N   UNK     0      31.058 -45.095   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      32.577 -45.350   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      33.116 -46.792   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      32.136 -47.980   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      32.675 -49.423   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      31.695 -50.611   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      30.176 -50.357   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      29.637 -48.914   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      30.617 -47.726   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      33.557 -44.162   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      35.075 -44.416   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      33.018 -42.719   0.000  0.00  0.00           O+0
HETATM   71  N   UNK     0      31.460 -21.033   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      30.625 -19.739   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      29.086 -19.816   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      31.327 -18.369   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      30.492 -17.076   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      28.954 -17.152   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      28.118 -15.858   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      26.580 -15.935   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0      25.745 -14.642   0.000  0.00  0.00           C+0
HETATM   80  N   UNK     0      24.207 -14.718   0.000  0.00  0.00           N+0
HETATM   81  N   UNK     0      26.447 -13.271   0.000  0.00  0.00           N+0
HETATM   82  N   UNK     0      32.865 -18.293   0.000  0.00  0.00           N+0
HETATM   83  C   UNK     0      33.568 -16.922   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      32.733 -15.628   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      35.106 -16.846   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      36.072 -18.045   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      37.511 -17.496   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      37.435 -15.959   0.000  0.00  0.00           C+0
HETATM   89  N   UNK     0      35.948 -15.556   0.000  0.00  0.00           N+0
HETATM   90  C   UNK     0      35.400 -14.117   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      33.879 -13.872   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      36.372 -12.923   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      37.892 -13.167   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      38.865 -11.973   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      40.385 -12.218   0.000  0.00  0.00           C+0
HETATM   96  N   UNK     0      41.357 -11.024   0.000  0.00  0.00           N+0
HETATM   97  C   UNK     0      42.878 -11.269   0.000  0.00  0.00           C+0
HETATM   98  N   UNK     0      43.426 -12.708   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0      43.850 -10.074   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0      35.824 -11.484   0.000  0.00  0.00           N+0
HETATM  101  C   UNK     0      34.303 -11.239   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0      33.331 -12.433   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0      33.755  -9.800   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      32.235  -9.555   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      31.263 -10.749   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      29.742 -10.504   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      28.770 -11.699   0.000  0.00  0.00           O+0
HETATM  108  N   UNK     0      29.194  -9.065   0.000  0.00  0.00           N+0
HETATM  109  N   UNK     0      34.727  -8.605   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   71                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   17   20                                                       
CONECT   22   15   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   25   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   37   40   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   45   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   56                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   52   55   57                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61   68                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   62   66                                                       
CONECT   68   60   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71    5   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   82                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   74   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86   89                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   85   88   90                                                  
CONECT   90   89   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90   93  100                                                  
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97                                                            
CONECT  100   92  101                                                       
CONECT  101  100  102  103                                                  
CONECT  102  101                                                            
CONECT  103  101  104  109                                                  
CONECT  104  103  105                                                       
CONECT  105  104  106                                                       
CONECT  106  105  107  108                                                  
CONECT  107  106                                                            
CONECT  108  106                                                            
CONECT  109  103                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  226    0
END

View in JSmol

Synonyms

Value	Source
Prepro-65-77-apelin	HMDB
Apelin-13 peptide	HMDB
(2R)-2-({[(2S)-1-[(2R)-2-({[(2R)-1-(2-{[(2R)-6-amino-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({[(2R)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxyhexylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-phenylpropanoate	Generator
(2R)-2-({[(2S)-1-[(2R)-2-({[(2R)-1-(2-{[(2R)-6-amino-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({[(2R)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxyhexylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulphanyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-phenylpropanoate	Generator
(2R)-2-({[(2S)-1-[(2R)-2-({[(2R)-1-(2-{[(2R)-6-amino-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({[(2R)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxyhexylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulphanyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-phenylpropanoic acid	Generator
Apelin-13	MeSH

Chemical Formula

C₆₉H₁₁₁N₂₃O₁₆S

Average Mass

1550.8290 Da

Monoisotopic Mass

1549.82999 Da

IUPAC Name

(2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

Traditional Name

(2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(3H-imidazol-4-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

CSCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/t42-,43+,44-,45-,46+,47-,48-,49+,50-,51+,52+,53-/m0/s1

InChI Key

XXCCRHIAIBQDPX-YHQCEEEXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Phenylalanine or derivatives
Histidine or derivatives
Glutamine or derivatives
Methionine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Proline or derivatives
Serine or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Imidazolyl carboxylic acid derivative
Benzenoid
Fatty acyl
Fatty amide
Monocyclic benzene moiety
N-acyl-amine
Azole
Pyrrolidine
Tertiary carboxylic acid amide
Heteroaromatic compound
Imidazole
Amino acid or derivatives
Amino acid
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Thioether
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Dialkylthioether
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Carboximidamide
Amine
Primary alcohol
Primary amine
Organic oxygen compound
Organopnictogen compound
Alcohol
Organosulfur compound
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-10	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	11.12	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	632.97 Å²	ChemAxon
Rotatable Bond Count	47	ChemAxon
Refractivity	397.32 m³·mol⁻¹	ChemAxon
Polarizability	161.89 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

HMDB0012894

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029200

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

53481538

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Apelin-13 (NP0339112)

MOL for NP0339112 (Apelin-13)

3D MOL for NP0339112 (Apelin-13)

3D SDF for NP0339112 (Apelin-13)

3D-SDF for NP0339112 (Apelin-13)

PDB for NP0339112 (Apelin-13)

3D PDB for NP0339112 (Apelin-13)

SMILES for NP0339112 (Apelin-13)

INCHI for NP0339112 (Apelin-13)

Structure for NP0339112 (Apelin-13)

3D Structure for NP0339112 (Apelin-13)