NP-MRD: Showing NP-Card for Alligator GnRH-II (NP0085042)

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Record Information

Version

1.0

Created at

2022-04-29 05:38:51 UTC

Updated at

2022-04-29 05:38:51 UTC

NP-MRD ID

NP0085042

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alligator GnRH-II

Description

LHRH, his(5)-trp(7)-tyr(8)-, also known as CGNRH-ii or LHRH-ii, chicken, belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Alligator GnRH-II is found in Clarias sp., Clupea harengus pallasi , Hydrolagus colliei and Sparus aurata . Based on a literature review very few articles have been published on LHRH, his(5)-trp(7)-tyr(8)-.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207382D          

 90 98  0  0  1  0            999 V2000
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M  END

     RDKit          3D

159167  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292207382D          

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   21.4622   -4.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2093   -3.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3654   -3.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1841   -3.0535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5340   -3.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9315   -4.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5680   -6.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3452   -5.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8379   -7.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6566   -7.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0554   -6.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8655   -6.7961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9674   -7.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6439   -8.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5733   -8.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8262   -9.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1496   -8.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2202   -7.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4802   -5.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3037   -4.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6248   -3.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1273   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4484   -2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2671   -2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5882   -1.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7647   -2.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4435   -3.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7955   -3.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8894   -2.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
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 34 36  1  0  0  0  0
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 35 38  1  0  0  0  0
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 31 41  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
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 30 47  2  0  0  0  0
 28 48  1  0  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 49 57  1  0  0  0  0
 52 57  1  0  0  0  0
 27 58  2  0  0  0  0
 25 59  1  0  0  0  0
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 24 61  2  0  0  0  0
 22 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
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 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
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 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 71 79  1  0  0  0  0
 74 79  1  0  0  0  0
 15 80  2  0  0  0  0
 13 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 85 86  1  0  0  0  0
 85 87  1  0  0  0  0
 87 88  2  0  0  0  0
 82 88  1  0  0  0  0
 12 89  2  0  0  0  0
  6 90  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0085042

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)NCC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C60H69N17O13/c61-50(80)27-66-59(89)49-10-5-17-77(49)60(90)47(18-32-11-13-37(79)14-12-32)75-55(85)43(19-33-23-64-40-8-3-1-6-38(33)40)71-52(82)28-67-53(83)45(21-35-25-62-30-68-35)73-58(88)48(29-78)76-56(86)44(20-34-24-65-41-9-4-2-7-39(34)41)72-57(87)46(22-36-26-63-31-69-36)74-54(84)42-15-16-51(81)70-42/h1-4,6-9,11-14,23-26,30-31,42-49,64-65,78-79H,5,10,15-22,27-29H2,(H2,61,80)(H,62,68)(H,63,69)(H,66,89)(H,67,83)(H,70,81)(H,71,82)(H,72,87)(H,73,88)(H,74,84)(H,75,85)(H,76,86)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1

> <INCHI_KEY>
JNVXACSECVMTSD-XJIZABAQSA-N

> <FORMULA>
C60H69N17O13

> <MOLECULAR_WEIGHT>
1236.318

> <EXACT_MASS>
1235.52607535

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
123.08785033992581

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(1H-imidazol-5-yl)propanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}ethanimidic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-6.989282731509988

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.492558531827848

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5833729277814683

> <JCHEM_PKA_STRONGEST_BASIC>
12.983239319584754

> <JCHEM_POLAR_SURFACE_AREA>
455.69

> <JCHEM_REFRACTIVITY>
329.90250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(3H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(3H-imidazol-4-yl)propanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  N   UNK     0      51.707   0.499   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      50.312  -0.154   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      49.049   0.727   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      50.180  -1.688   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      48.786  -2.341   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      48.654  -3.876   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      47.259  -4.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      45.911  -3.784   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      44.787  -4.836   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      45.440  -6.231   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      46.968  -6.041   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      48.020  -7.166   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.572  -8.639   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      46.973 -10.057   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      47.901 -11.286   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      47.302 -12.704   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      45.774 -12.895   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      44.845 -11.666   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.317 -11.856   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      42.388 -10.628   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      40.860 -10.818   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.931  -9.590   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      38.536 -10.243   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      37.273  -9.362   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.879 -10.015   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      34.616  -9.133   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      33.221  -9.786   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.958  -8.905   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      30.564  -9.558   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      29.301  -8.677   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.906  -9.330   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      26.643  -8.449   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      25.248  -9.102   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.985  -8.221   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      22.530  -8.724   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      23.956  -6.681   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.483  -6.233   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.601  -7.496   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      20.062  -7.525   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      25.117 -10.636   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      27.774 -10.864   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.037 -11.746   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.067 -13.285   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      30.540 -13.733   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      31.421 -12.470   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      30.492 -11.242   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0      29.432  -7.143   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      32.090  -7.371   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.485  -6.718   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.833  -7.462   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      35.957  -6.410   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      35.304  -5.015   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      35.904  -3.597   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.975  -2.368   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      33.447  -2.559   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.847  -3.977   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      33.776  -5.206   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      33.089 -11.321   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      35.747 -11.549   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      37.010 -12.430   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      37.405  -7.827   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      40.063  -8.055   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      41.457  -7.402   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      41.749  -5.890   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      43.277  -5.700   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      43.930  -7.095   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      42.805  -8.147   0.000  0.00  0.00           N+0
HETATM   68  O   UNK     0      40.260 -12.237   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      45.444 -10.248   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      48.231 -13.933   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      49.759 -13.743   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      50.503 -12.395   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0      52.016 -12.686   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0      52.206 -14.214   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      53.469 -15.095   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      53.337 -16.630   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      51.942 -17.283   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      50.679 -16.402   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      50.811 -14.867   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      49.430 -11.096   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      49.100  -8.449   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      49.700  -7.030   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      48.771  -5.802   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      49.370  -4.383   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      50.899  -4.193   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      51.498  -2.775   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      51.827  -5.422   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      51.228  -6.840   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      48.152  -5.631   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      50.194  -3.846   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   90                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13   89                                                  
CONECT   13   12   14   81                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   80                                                  
CONECT   16   15   17   70                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   69                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   68                                                  
CONECT   22   21   23   62                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   61                                                  
CONECT   25   24   26   59                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   58                                                  
CONECT   28   27   29   48                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   47                                                  
CONECT   31   30   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   38                                                       
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   35   39                                                  
CONECT   39   38                                                            
CONECT   40   33                                                            
CONECT   41   31   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   42                                                       
CONECT   47   30                                                            
CONECT   48   28   49                                                       
CONECT   49   48   50   57                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   49   52                                                  
CONECT   58   27                                                            
CONECT   59   25   60                                                       
CONECT   60   59                                                            
CONECT   61   24                                                            
CONECT   62   22   63                                                       
CONECT   63   62   64   67                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   63                                                       
CONECT   68   21                                                            
CONECT   69   18                                                            
CONECT   70   16   71                                                       
CONECT   71   70   72   79                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   79                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   71   74                                                  
CONECT   80   15                                                            
CONECT   81   13   82                                                       
CONECT   82   81   83   88                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88                                                       
CONECT   88   87   82                                                       
CONECT   89   12                                                            
CONECT   90    6                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  196    0
END

View in JSmol

Synonyms

Value	Source
GnRHII	MeSH
p-Glu-his-TRP-ser-his-gly-TRP-tyr-pro-glynh2	MeSH
CGNRH-II	MeSH
CLHRH II	MeSH
5-His-7-TRP-8-tyr-LHRH	MeSH
5-Histidyl-7-tryptophyl-8-tyrosine-LHRH	MeSH
GNRH-II	MeSH
LHRH-II, chicken	MeSH
GNRH, Chicken II	MeSH
His(5)-TRP(7)-tyr(8)-GNRH	MeSH
LHRH-II	MeSH

Chemical Formula

C₆₀H₆₉N₁₇O₁₃

Average Mass

1236.3180 Da

Monoisotopic Mass

1235.52608 Da

IUPAC Name

2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(1H-imidazol-5-yl)propanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}ethanimidic acid

Traditional Name

2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(3H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(3H-imidazol-4-yl)propanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}ethanimidic acid

CAS Registry Number

Not Available

SMILES

OC[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)NCC(O)=N

InChI Identifier

InChI=1S/C60H69N17O13/c61-50(80)27-66-59(89)49-10-5-17-77(49)60(90)47(18-32-11-13-37(79)14-12-32)75-55(85)43(19-33-23-64-40-8-3-1-6-38(33)40)71-52(82)28-67-53(83)45(21-35-25-62-30-68-35)73-58(88)48(29-78)76-56(86)44(20-34-24-65-41-9-4-2-7-39(34)41)72-57(87)46(22-36-26-63-31-69-36)74-54(84)42-15-16-51(81)70-42/h1-4,6-9,11-14,23-26,30-31,42-49,64-65,78-79H,5,10,15-22,27-29H2,(H2,61,80)(H,62,68)(H,63,69)(H,66,89)(H,67,83)(H,70,81)(H,71,82)(H,72,87)(H,73,88)(H,74,84)(H,75,85)(H,76,86)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1

InChI Key

JNVXACSECVMTSD-XJIZABAQSA-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
Clarias sp.	Animalia	KNApSAcK
Clupea pallasii	-	KNApSAcK
Hydrolagus colliei	-	KNApSAcK
Sparus aurata	-	KNApSAcK

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
Histidine or derivatives
N-acyl-alpha amino acid or derivatives
Proline or derivatives
Triptan
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
3-alkylindole
Amphetamine or derivatives
Alpha-amino acid or derivatives
Indole
Indole or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
N-acylpyrrolidine
Phenol
1-hydroxy-2-unsubstituted benzenoid
2-pyrrolidone
Pyrrolidone
Substituted pyrrole
Benzenoid
Fatty acyl
Fatty amide
Monocyclic benzene moiety
Azole
Heteroaromatic compound
Imidazole
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Secondary carboxylic acid amide
Lactam
Primary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Primary alcohol
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.04	ALOGPS
logP	-7	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	12.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	455.69 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	329.9 m³·mol⁻¹	ChemAxon
Polarizability	123.09 Å³	ChemAxon
Number of Rings	9	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00054736

Chemspider ID

17287669

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16130955

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Alligator GnRH-II (NP0085042)

MOL for NP0085042 (Alligator GnRH-II)

3D MOL for NP0085042 (Alligator GnRH-II)

3D SDF for NP0085042 (Alligator GnRH-II)

3D-SDF for NP0085042 (Alligator GnRH-II)

PDB for NP0085042 (Alligator GnRH-II)

3D PDB for NP0085042 (Alligator GnRH-II)

SMILES for NP0085042 (Alligator GnRH-II)

INCHI for NP0085042 (Alligator GnRH-II)

Structure for NP0085042 (Alligator GnRH-II)

3D Structure for NP0085042 (Alligator GnRH-II)