NP-MRD: Showing NP-Card for Harzianin NPDG J (NP0332208)

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Record Information

Version

2.0

Created at

2023-12-07 12:02:17 UTC

Updated at

2024-09-03 04:18:24 UTC

NP-MRD ID

NP0332208

Natural Product DOI

https://doi.org/10.57994/1382

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Harzianin NPDG J

Description

Harzianin NPDG J was first documented in 2023 (PMID: 38035942). Based on a literature review very few articles have been published on Harzianin NPDG J.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 12072312022D          

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M  END
> <DATABASE_ID>
NP0332208

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@](C)(CC)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C67H115N15O16/c1-21-38(9)49(57(93)79-66(18,19)61(97)81-30-24-27-45(81)54(90)71-43(34-83)36(5)6)74-58(94)63(12,13)77-55(91)46-28-25-31-82(46)62(98)65(16,17)78-56(92)48(37(7)8)73-50(86)39(10)69-53(89)44-26-23-29-80(44)60(96)64(14,15)76-52(88)41(32-35(3)4)70-51(87)42(33-47(68)85)72-59(95)67(20,22-2)75-40(11)84/h35-39,41-46,48-49,83H,21-34H2,1-20H3,(H2,68,85)(H,69,89)(H,70,87)(H,71,90)(H,72,95)(H,73,86)(H,74,94)(H,75,84)(H,76,88)(H,77,91)(H,78,92)(H,79,93)/t38-,39-,41-,42-,43+,44-,45-,46-,48-,49-,67+/m0/s1

> <INCHI_KEY>
FWHDQZKSUHZNBZ-OREVWTJISA-N

> <FORMULA>
C67H115N15O16

> <MOLECULAR_WEIGHT>
1386.746

> <EXACT_MASS>
1385.864622683

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
213

> <JCHEM_AVERAGE_POLARIZABILITY>
148.12172692378923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-acetamido-2-methylbutanamido]-N-[(1S)-1-({1-[(2S)-2-{[(1S)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S,2S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]butanediamide

> <JCHEM_LOGP>
-1.6381276953333348

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.786602250238579

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.420969014102738

> <JCHEM_POLAR_SURFACE_AREA>
444.3499999999999

> <JCHEM_REFRACTIVITY>
359.2167000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-acetamido-2-methylbutanamido]-N-[(1S)-1-({1-[(2S)-2-{[(1S)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S,2S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]succinamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-DEC-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-DEC-23         0                                  
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HETATM    3  C   UNK     0     -15.622 -38.710   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -17.604 -36.926   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -16.574 -35.781   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.429 -36.812   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.718 -34.751   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.398 -33.244   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.543 -34.637   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0     -16.019 -33.172   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0     -14.989 -32.028   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.482 -32.348   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.554 -30.558   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0     -10.946 -31.524   0.000  0.00  0.00           N+0
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HETATM   21  C   UNK     0      -9.915 -32.028   0.000  0.00  0.00           C+0
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HETATM   26  C   UNK     0     -10.198 -27.016   0.000  0.00  0.00           C+0
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HETATM   29  N   UNK     0     -10.788 -23.376   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0     -12.253 -22.900   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.253 -21.360   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.788 -20.884   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.883 -22.130   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.343 -22.130   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -7.573 -20.797   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -6.033 -20.797   0.000  0.00  0.00           C+0
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HETATM   46  C   UNK     0       0.897 -16.796   0.000  0.00  0.00           C+0
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HETATM   49  C   UNK     0       2.437 -16.796   0.000  0.00  0.00           C+0
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HETATM   52  C   UNK     0       3.725 -13.025   0.000  0.00  0.00           C+0
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HETATM   55  C   UNK     0       5.769 -16.445   0.000  0.00  0.00           C+0
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HETATM   61  N   UNK     0      10.843 -18.094   0.000  0.00  0.00           N+0
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HETATM   63  C   UNK     0      11.397 -20.703   0.000  0.00  0.00           C+0
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HETATM   79  N   UNK     0      19.893 -17.309   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0      21.139 -18.215   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      20.978 -19.746   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      22.224 -20.651   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      22.546 -17.588   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      22.707 -16.057   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      23.792 -18.493   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      21.461 -15.151   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      17.898 -17.958   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      14.410 -20.063   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       8.860 -19.879   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       5.293 -17.910   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0       3.207 -18.129   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -0.643 -19.463   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      -6.033 -18.129   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -7.573 -23.464   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      -8.806 -25.161   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0     -10.391 -28.915   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0     -16.971 -30.243   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0     -14.037 -34.957   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    7    9                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   98                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   97                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   96                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   95                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29   34                                                  
CONECT   34   33   35   94                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   93                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   40   45   92                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50   91                                                  
CONECT   50   49   51   54                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   50   55                                                  
CONECT   55   54   56   90                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57   61   89                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64   66                                                  
CONECT   64   63   65                                                       
CONECT   65   64                                                            
CONECT   66   63                                                            
CONECT   67   62   68   88                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70   71   72                                             
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   69   73   87                                                  
CONECT   73   72   74   77                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   73   78                                                  
CONECT   78   77   79   86                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   83                                                  
CONECT   81   80   82                                                       
CONECT   82   81                                                            
CONECT   83   80   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   78                                                            
CONECT   87   72                                                            
CONECT   88   67                                                            
CONECT   89   60                                                            
CONECT   90   55                                                            
CONECT   91   49                                                            
CONECT   92   44                                                            
CONECT   93   38                                                            
CONECT   94   34                                                            
CONECT   95   28                                                            
CONECT   96   23                                                            
CONECT   97   16                                                            
CONECT   98    9                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  200    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₇H₁₁₅N₁₅O₁₆

Average Mass

1386.7460 Da

Monoisotopic Mass

1385.86462 Da

IUPAC Name

(2S)-2-[(2R)-2-acetamido-2-methylbutanamido]-N-[(1S)-1-({1-[(2S)-2-{[(1S)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S,2S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]butanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@](C)(CC)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C(C)C

InChI Identifier

InChI=1S/C67H115N15O16/c1-21-38(9)49(57(93)79-66(18,19)61(97)81-30-24-27-45(81)54(90)71-43(34-83)36(5)6)74-58(94)63(12,13)77-55(91)46-28-25-31-82(46)62(98)65(16,17)78-56(92)48(37(7)8)73-50(86)39(10)69-53(89)44-26-23-29-80(44)60(96)64(14,15)76-52(88)41(32-35(3)4)70-51(87)42(33-47(68)85)72-59(95)67(20,22-2)75-40(11)84/h35-39,41-46,48-49,83H,21-34H2,1-20H3,(H2,68,85)(H,69,89)(H,70,87)(H,71,90)(H,72,95)(H,73,86)(H,74,94)(H,75,84)(H,76,88)(H,77,91)(H,78,92)(H,79,93)/t38-,39-,41-,42-,43+,44-,45-,46-,48-,49-,67+/m0/s1

InChI Key

FWHDQZKSUHZNBZ-OREVWTJISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	chgdtong@163.com	Jinan University	Guo-Dong Chen	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	chgdtong@163.com	Jinan University	Guo-Dong Chen	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	chgdtong@163.com	Jinan University	Guo-Dong Chen	2024-05-03	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sp.		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.6	ChemAxon
pKa (Strongest Acidic)	11.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	444.35 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	359.22 m³·mol⁻¹	ChemAxon
Polarizability	148.12 Å³	ChemAxon
Number of Rings	3	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang P, Huang D, Zheng KX, Hu D, Dai P, Li CH, Qin SY, Chen GD, Yao XS, Gao H: Thirteen new peptaibols with antimicrobial activities from Trichoderma sp. Chin J Nat Med. 2023 Nov;21(11):868-880. doi: 10.1016/S1875-5364(23)60499-6. [PubMed:38035942 ]

Showing NP-Card for Harzianin NPDG J (NP0332208)

MOL for NP0332208 (Harzianin NPDG J)

3D MOL for NP0332208 (Harzianin NPDG J)

3D SDF for NP0332208 (Harzianin NPDG J)

3D-SDF for NP0332208 (Harzianin NPDG J)

PDB for NP0332208 (Harzianin NPDG J)

3D PDB for NP0332208 (Harzianin NPDG J)

SMILES for NP0332208 (Harzianin NPDG J)

INCHI for NP0332208 (Harzianin NPDG J)

Structure for NP0332208 (Harzianin NPDG J)

3D Structure for NP0332208 (Harzianin NPDG J)