NP-MRD: Showing NP-Card for Neurotensin 1-10 (NP0339152)

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Record Information

Version

2.0

Created at

2024-09-11 19:55:49 UTC

Updated at

2024-09-11 19:55:49 UTC

NP-MRD ID

NP0339152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neurotensin 1-10

Description

Neurotensin 1-10 belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Neurotensin 1-10 is a very strong basic compound (based on its pKa). Neurotensin was first isolated from extracts of bovine hypothalamus based on its ability to cause a visible vasodilation in the exposed cutaneous regions of anesthetized rats.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303102016482D          

 91 94  0  0  1  0            999 V2000
   10.4456  -10.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1432  -10.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109   -9.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8734  -10.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9058  -11.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6359  -11.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3336  -11.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0638  -11.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3012  -10.5534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6152  -10.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8391   -9.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6635   -9.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1218   -8.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9491  -10.0425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2081  -11.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4780  -11.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2405  -12.6984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429  -13.1387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8127  -12.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1150  -13.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4498  -14.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7197  -14.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0220  -14.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872  -13.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3849  -12.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5753  -13.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8775  -14.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3054  -14.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378  -15.1715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0679  -15.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1935  -15.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2013  -17.9502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.5650  -15.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3675  -15.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5728  -16.6819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5834  -18.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652303102016482D          

 91 94  0  0  1  0            999 V2000
   10.4456  -10.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1432  -10.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109   -9.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8734  -10.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9058  -11.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6359  -11.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3336  -11.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3012  -10.5534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6152  -10.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8391   -9.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5429  -13.1387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.4958  -15.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3420  -18.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6767  -20.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9790  -20.6701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7374  -18.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698  -18.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4351  -17.6445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4890  -16.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2886  -16.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7288  -17.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2013  -17.9502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4045  -18.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8135  -19.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1985  -18.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7894  -18.3980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5863  -17.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772  -17.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9741  -16.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5650  -15.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3675  -15.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9648  -15.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5728  -16.6819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5834  -18.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7865  -19.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1743  -18.0462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9684  -18.2701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1714  -19.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5805  -19.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7836  -20.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1927  -21.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3958  -21.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8049  -22.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1899  -22.0441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5592  -17.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3562  -16.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3533  -17.9183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0011  -17.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6871  -17.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4632  -18.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6389  -18.6923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1805  -19.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3573  -19.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5454  -20.1182    0.0000 O   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 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 36  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 53  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 59  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  1  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  1  0  0  0
 63 71  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 82  1  1  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  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  2  0  0  0  0
 82 83  2  0  0  0  0
 82 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 88  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  1  0  0  0
 89 90  1  0  0  0  0
 89 91  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C57H90N18O16/c1-30(2)27-38(71-47(82)34-18-20-44(78)66-34)49(84)72-39(28-31-14-16-32(76)17-15-31)50(85)67-35(19-21-45(79)80)48(83)73-40(29-43(59)77)51(86)70-36(9-3-4-22-58)53(88)74-25-7-12-41(74)52(87)68-33(10-5-23-64-56(60)61)46(81)69-37(11-6-24-65-57(62)63)54(89)75-26-8-13-42(75)55(90)91/h14-17,30,33-42,76H,3-13,18-29,58H2,1-2H3,(H2,59,77)(H,66,78)(H,67,85)(H,68,87)(H,69,81)(H,70,86)(H,71,82)(H,72,84)(H,73,83)(H,79,80)(H,90,91)(H4,60,61,64)(H4,62,63,65)/t33-,34+,35+,36+,37+,38+,39-,40+,41-,42-/m0/s1

> <INCHI_KEY>
HRJVZMYUVJBTHQ-AYDUOSKHSA-N

> <FORMULA>
C57H90N18O16

> <MOLECULAR_WEIGHT>
1283.4355

> <EXACT_MASS>
1282.678218922

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
181

> <JCHEM_AVERAGE_POLARIZABILITY>
132.41674784475663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-[(2S)-2-{[(2S)-1-[(2R)-6-amino-2-[(2R)-3-carbamoyl-2-[(2R)-4-carboxy-2-[(2S)-3-(4-hydroxyphenyl)-2-[(2R)-4-methyl-2-{[(2R)-5-oxopyrrolidin-2-yl]formamido}pentanamido]propanamido]butanamido]propanamido]hexanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-10.640146020225993

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.7268542123800708

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1246616774732576

> <JCHEM_PKA_STRONGEST_BASIC>
12.194491131599863

> <JCHEM_POLAR_SURFACE_AREA>
561.16

> <JCHEM_REFRACTIVITY>
342.22790000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2R)-2-[(2S)-2-{[(2S)-1-[(2R)-6-amino-2-[(2R)-3-carbamoyl-2-[(2R)-4-carboxy-2-[(2S)-3-(4-hydroxyphenyl)-2-[(2R)-4-methyl-2-{[(2R)-5-oxopyrrolidin-2-yl]formamido}pentanamido]propanamido]butanamido]propanamido]hexanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxylic 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      19.498 -19.909   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.801 -19.087   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.740 -17.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.164 -19.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.224 -21.343   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      23.587 -22.060   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      24.889 -21.238   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      26.252 -21.955   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      24.829 -19.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.548 -18.844   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.966 -17.362   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.505 -17.301   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      26.361 -16.021   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      26.038 -18.746   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      20.922 -22.165   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      19.559 -21.448   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      20.982 -23.704   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      19.680 -24.526   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.317 -23.809   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.015 -24.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.075 -26.169   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.773 -26.991   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.410 -26.274   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.108 -27.096   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.349 -24.735   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.652 -23.913   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.741 -26.064   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.438 -26.886   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      21.103 -26.781   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      21.164 -28.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.527 -29.037   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.829 -28.215   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.192 -28.932   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      26.495 -28.110   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      25.253 -30.471   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      19.862 -29.142   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      19.922 -30.681   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      18.499 -28.425   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      17.196 -29.247   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.833 -28.530   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.531 -29.351   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      13.168 -28.634   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      14.592 -30.890   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.257 -30.785   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.954 -31.607   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      18.620 -31.502   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      18.680 -33.041   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.378 -33.863   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.438 -35.402   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.136 -36.224   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.197 -37.762   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      14.894 -38.584   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      20.043 -33.758   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      20.104 -35.297   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0      21.346 -32.936   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      21.446 -31.400   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.939 -31.021   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      23.760 -32.323   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      22.776 -33.507   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      23.155 -35.000   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      22.052 -36.074   0.000  0.00  0.00           O+0
HETATM   62  N   UNK     0      24.637 -35.418   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      25.740 -34.343   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      25.361 -32.850   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      26.464 -31.776   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      26.085 -30.283   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      27.188 -29.208   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      28.686 -29.631   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0      29.801 -28.545   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0      29.069 -31.140   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0      27.222 -34.761   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      27.601 -36.253   0.000  0.00  0.00           O+0
HETATM   73  N   UNK     0      28.325 -33.686   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0      29.808 -34.104   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      30.187 -35.597   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      29.084 -36.671   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      29.463 -38.164   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      28.360 -39.239   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0      28.739 -40.731   0.000  0.00  0.00           C+0
HETATM   80  N   UNK     0      27.636 -41.806   0.000  0.00  0.00           N+0
HETATM   81  N   UNK     0      30.221 -41.149   0.000  0.00  0.00           N+0
HETATM   82  C   UNK     0      30.911 -33.030   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      30.532 -31.537   0.000  0.00  0.00           O+0
HETATM   84  N   UNK     0      32.393 -33.447   0.000  0.00  0.00           N+0
HETATM   85  C   UNK     0      33.602 -32.494   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      34.883 -33.349   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      34.465 -34.832   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      32.926 -34.892   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      32.070 -36.173   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      30.534 -36.072   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      32.751 -37.554   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   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14    9   12                                                       
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   20   25                                                       
CONECT   27   18   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   30   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   53                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   47   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   59                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   55   58   60                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64   71                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   63   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73   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   84                                                  
CONECT   83   82                                                            
CONECT   84   82   85   88                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   84   87   89                                                  
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  188    0
END

View in JSmol

Synonyms

Value	Source
Neurotensin (1-10)	HMDB
Neurotensin fragment 1-10	HMDB
PGlu-leu-tyr-glu-asn-lys-pro-arg-arg-pro	HMDB
(2S)-1-[(2R)-2-{[(2S)-2-({[(2S)-1-[(2R)-6-amino-2-{[(2R)-2-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-({hydroxy[(2R)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-4-methylpentylidene]amino}-3-(4-hydroxyphenyl)propylidene]amino}butylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}hexanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxylate	Generator
Pyroglutamyl-leucyl-tyrosyl-glutamyl-asparaginyl-lysyl-prolyl-arginy-arginyl-proline	MeSH

Chemical Formula

C₅₇H₉₀N₁₈O₁₆

Average Mass

1283.4355 Da

Monoisotopic Mass

1282.67822 Da

IUPAC Name

(2S)-1-[(2R)-2-[(2S)-2-{[(2S)-1-[(2R)-6-amino-2-[(2R)-3-carbamoyl-2-[(2R)-4-carboxy-2-[(2S)-3-(4-hydroxyphenyl)-2-[(2R)-4-methyl-2-{[(2R)-5-oxopyrrolidin-2-yl]formamido}pentanamido]propanamido]butanamido]propanamido]hexanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(O)=O

InChI Identifier

InChI=1S/C57H90N18O16/c1-30(2)27-38(71-47(82)34-18-20-44(78)66-34)49(84)72-39(28-31-14-16-32(76)17-15-31)50(85)67-35(19-21-45(79)80)48(83)73-40(29-43(59)77)51(86)70-36(9-3-4-22-58)53(88)74-25-7-12-41(74)52(87)68-33(10-5-23-64-56(60)61)46(81)69-37(11-6-24-65-57(62)63)54(89)75-26-8-13-42(75)55(90)91/h14-17,30,33-42,76H,3-13,18-29,58H2,1-2H3,(H2,59,77)(H,66,78)(H,67,85)(H,68,87)(H,69,81)(H,70,86)(H,71,82)(H,72,84)(H,73,83)(H,79,80)(H,90,91)(H4,60,61,64)(H4,62,63,65)/t33-,34+,35+,36+,37+,38+,39-,40+,41-,42-/m0/s1

InChI Key

HRJVZMYUVJBTHQ-AYDUOSKHSA-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
Tyrosine or derivatives
Phenylalanine or derivatives
Glutamic acid or derivatives
Asparagine or derivatives
Leucine or derivatives
Proline or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
N-acylpyrrolidine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
N-acyl-amine
2-pyrrolidone
Pyrrolidone
Fatty acyl
Fatty amide
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Amino acid
Carboxamide group
Guanidine
Lactam
Secondary carboxylic acid amide
Primary carboxylic acid amide
Organic 1,3-dipolar compound
Organoheterocyclic compound
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Azacycle
Carboxylic acid
Primary amine
Hydrocarbon derivative
Amine
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organic oxide
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	-2	ALOGPS
logP	-11	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	12.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	561.16 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	342.23 m³·mol⁻¹	ChemAxon
Polarizability	132.42 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

HMDB ID

HMDB0013023

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029251

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

53481584

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Neurotensin 1-10 (NP0339152)

MOL for NP0339152 (Neurotensin 1-10)

3D MOL for NP0339152 (Neurotensin 1-10)

3D SDF for NP0339152 (Neurotensin 1-10)

3D-SDF for NP0339152 (Neurotensin 1-10)

PDB for NP0339152 (Neurotensin 1-10)

3D PDB for NP0339152 (Neurotensin 1-10)

SMILES for NP0339152 (Neurotensin 1-10)

INCHI for NP0339152 (Neurotensin 1-10)

Structure for NP0339152 (Neurotensin 1-10)

3D Structure for NP0339152 (Neurotensin 1-10)