NP-MRD: Showing NP-Card for Talaropeptide D (NP0331185)

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Record Information

Version

2.0

Created at

2022-11-21 23:23:25 UTC

Updated at

2024-09-03 04:14:52 UTC

NP-MRD ID

NP0331185

Natural Product DOI

https://doi.org/10.57994/0068

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Talaropeptide D

Description

Talaropeptide D belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on Talaropeptide D.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311222200232D          

 99100  0  0  1  0            999 V2000
    7.0635   -7.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9799   -8.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273   -8.9174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -8.4346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8057   -8.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367   -8.2898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841   -8.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7151   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -8.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -8.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5409   -8.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -7.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806   -8.1932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5321   -4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652311222200232D          

 99100  0  0  1  0            999 V2000
    7.0635   -7.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3841   -8.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0331185

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](N(C)C(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(C)=O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C72H122N12O15/c1-27-45(16)60(64(90)73-50(72(98)99)36-38(2)3)83(26)67(93)52(37-49-32-29-28-30-33-49)78(21)69(95)57(42(10)11)82(25)70(96)58(43(12)13)80(23)66(92)51-34-31-35-84(51)71(97)59(44(14)15)81(24)68(94)54(40(6)7)75-62(88)55(47(18)85)76-61(87)53(39(4)5)74-63(89)56(41(8)9)79(22)65(91)46(17)77(20)48(19)86/h28-30,32-33,38-47,50-60,85H,27,31,34-37H2,1-26H3,(H,73,90)(H,74,89)(H,75,88)(H,76,87)(H,98,99)/t45-,46-,47+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1

> <INCHI_KEY>
ZVKSBSDUFIZVND-JTXVFRHSSA-N

> <FORMULA>
C72H122N12O15

> <MOLECULAR_WEIGHT>
1395.837

> <EXACT_MASS>
1394.915261276

$$$$

HEADER    PROTEIN                                 22-NOV-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-NOV-22         0                                  
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HETATM   96  C   UNK     0      22.239 -17.727   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      21.146 -15.294   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0      19.429 -18.989   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      16.775 -18.719   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   85                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   82                                                  
CONECT    5    4    6   81                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   78                                                  
CONECT    8    7    9   77                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   74                                                  
CONECT   11   10   12   73                                                  
CONECT   12   11   13   72                                                  
CONECT   13   12   14   69                                                  
CONECT   14   13   15   68                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
CONECT   20   16   21   67                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28   66                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35   65                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   58                                                  
CONECT   38   37   39   57                                                  
CONECT   39   38   40   56                                                  
CONECT   40   39   41   52                                                  
CONECT   41   40   42   51                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   41                                                            
CONECT   52   40   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52                                                            
CONECT   56   39                                                            
CONECT   57   38                                                            
CONECT   58   37   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   59                                                       
CONECT   65   34                                                            
CONECT   66   27                                                            
CONECT   67   20                                                            
CONECT   68   14                                                            
CONECT   69   13   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   12                                                            
CONECT   73   11                                                            
CONECT   74   10   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77    8                                                            
CONECT   78    7   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81    5                                                            
CONECT   82    4   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82                                                            
CONECT   85    2   86   89                                                  
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86                                                            
CONECT   89   85   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89   92   99                                                  
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92   95   98                                                  
CONECT   95   94   96   97                                                  
CONECT   96   95                                                            
CONECT   97   95                                                            
CONECT   98   94                                                            
CONECT   99   91                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  200    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₂H₁₂₂N₁₂O₁₅

Average Mass

1395.8370 Da

Monoisotopic Mass

1394.91526 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](N(C)C(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(C)=O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O

InChI Identifier

InChI=1S/C72H122N12O15/c1-27-45(16)60(64(90)73-50(72(98)99)36-38(2)3)83(26)67(93)52(37-49-32-29-28-30-33-49)78(21)69(95)57(42(10)11)82(25)70(96)58(43(12)13)80(23)66(92)51-34-31-35-84(51)71(97)59(44(14)15)81(24)68(94)54(40(6)7)75-62(88)55(47(18)85)76-61(87)53(39(4)5)74-63(89)56(41(8)9)79(22)65(91)46(17)77(20)48(19)86/h28-30,32-33,38-47,50-60,85H,27,31,34-37H2,1-26H3,(H,73,90)(H,74,89)(H,75,88)(H,76,87)(H,98,99)/t45-,46-,47+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1

InChI Key

ZVKSBSDUFIZVND-JTXVFRHSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Phenylalanine or derivatives
Leucine or derivatives
Valine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
Amphetamine or derivatives
Alpha-amino acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Benzenoid
N-acyl-amine
Monocyclic benzene moiety
Acetamide
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

71048872

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156581783

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Talaropeptide D (NP0331185)

MOL for NP0331185 (Talaropeptide D)

3D MOL for NP0331185 (Talaropeptide D)

3D SDF for NP0331185 (Talaropeptide D)

3D-SDF for NP0331185 (Talaropeptide D)

PDB for NP0331185 (Talaropeptide D)

3D PDB for NP0331185 (Talaropeptide D)

SMILES for NP0331185 (Talaropeptide D)

INCHI for NP0331185 (Talaropeptide D)

Structure for NP0331185 (Talaropeptide D)

3D Structure for NP0331185 (Talaropeptide D)