NP-MRD: Showing NP-Card for Harzianin NPDG N (NP0332215)

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Record Information

Version

2.0

Created at

2023-12-07 12:04:01 UTC

Updated at

2024-09-03 04:18:26 UTC

NP-MRD ID

NP0332215

Natural Product DOI

https://doi.org/10.57994/1391

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Harzianin NPDG N

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 12072312042D          

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M  END
> <DATABASE_ID>
NP0332215

> <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](CCC(O)=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/C68H116N14O17/c1-21-39(9)50(58(94)79-67(18,19)62(98)81-32-24-27-46(81)55(91)71-44(35-83)37(5)6)74-59(95)64(12,13)77-56(92)47-28-25-33-82(47)63(99)66(16,17)78-57(93)49(38(7)8)73-51(87)40(10)69-54(90)45-26-23-31-80(45)61(97)65(14,15)76-53(89)43(34-36(3)4)70-52(88)42(29-30-48(85)86)72-60(96)68(20,22-2)75-41(11)84/h36-40,42-47,49-50,83H,21-35H2,1-20H3,(H,69,90)(H,70,88)(H,71,91)(H,72,96)(H,73,87)(H,74,95)(H,75,84)(H,76,89)(H,77,92)(H,78,93)(H,79,94)(H,85,86)/t39-,40-,42-,43-,44+,45-,46-,47-,49-,50-,68+/m0/s1

> <INCHI_KEY>
SRHGDQWKLUYOFT-ZOAUVLKLSA-N

> <FORMULA>
C68H116N14O17

> <MOLECULAR_WEIGHT>
1401.757

> <EXACT_MASS>
1400.864288331

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
215

> <JCHEM_AVERAGE_POLARIZABILITY>
149.80999923015307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(2R)-2-acetamido-2-methylbutanamido]-4-{[(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]carbamoyl}butanoic acid

> <JCHEM_LOGP>
-0.5425238766666652

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.490997172525427

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.053215581347174

> <JCHEM_POLAR_SURFACE_AREA>
438.55999999999995

> <JCHEM_REFRACTIVITY>
362.14950000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2R)-2-acetamido-2-methylbutanamido]-4-{[(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]carbamoyl}butanoic acid

> <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      -5.356 -35.471   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -7.429 -37.150   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -8.398 -35.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.202 -34.984   0.000  0.00  0.00           C+0
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HETATM    8  C   UNK     0     -11.033 -36.370   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.368 -34.756   0.000  0.00  0.00           C+0
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HETATM   73  C   UNK     0     -21.902   0.044   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0     -23.274   0.744   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0     -24.646   0.044   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -25.735   1.133   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -25.036   2.506   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -23.515   2.265   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -22.426   3.354   0.000  0.00  0.00           C+0
HETATM   80  N   UNK     0     -20.938   2.955   0.000  0.00  0.00           N+0
HETATM   81  C   UNK     0     -19.849   4.044   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -18.362   3.645   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0     -17.273   4.734   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0     -20.248   5.531   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -21.735   5.930   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -19.159   6.620   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0     -22.824   4.841   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0     -20.610   0.883   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0     -19.077  -2.892   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0     -20.126  -8.344   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0     -22.629 -11.560   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0     -22.739 -13.654   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0     -22.024 -17.665   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0     -24.184 -22.781   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0     -19.156 -25.136   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0     -17.673 -26.619   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0     -14.213 -28.772   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0     -13.931 -35.479   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      -8.816 -33.318   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   99                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18   98                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   97                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   96                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   30   35                                                  
CONECT   35   34   36   95                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   94                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   46   93                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51   92                                                  
CONECT   51   50   52   55                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   51   56                                                  
CONECT   56   55   57   91                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60   61                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   58   62   90                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65   67                                                  
CONECT   65   64   66                                                       
CONECT   66   65                                                            
CONECT   67   64                                                            
CONECT   68   63   69   89                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   72   73                                             
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   70   74   88                                                  
CONECT   74   73   75   78                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   74   79                                                  
CONECT   79   78   80   87                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82   84                                                  
CONECT   82   81   83                                                       
CONECT   83   82                                                            
CONECT   84   81   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84                                                            
CONECT   87   79                                                            
CONECT   88   73                                                            
CONECT   89   68                                                            
CONECT   90   61                                                            
CONECT   91   56                                                            
CONECT   92   50                                                            
CONECT   93   45                                                            
CONECT   94   39                                                            
CONECT   95   35                                                            
CONECT   96   29                                                            
CONECT   97   24                                                            
CONECT   98   17                                                            
CONECT   99    9                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  202    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₈H₁₁₆N₁₄O₁₇

Average Mass

1401.7570 Da

Monoisotopic Mass

1400.86429 Da

IUPAC Name

(4S)-4-[(2R)-2-acetamido-2-methylbutanamido]-4-{[(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]carbamoyl}butanoic acid

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](CCC(O)=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/C68H116N14O17/c1-21-39(9)50(58(94)79-67(18,19)62(98)81-32-24-27-46(81)55(91)71-44(35-83)37(5)6)74-59(95)64(12,13)77-56(92)47-28-25-33-82(47)63(99)66(16,17)78-57(93)49(38(7)8)73-51(87)40(10)69-54(90)45-26-23-31-80(45)61(97)65(14,15)76-53(89)43(34-36(3)4)70-52(88)42(29-30-48(85)86)72-60(96)68(20,22-2)75-41(11)84/h36-40,42-47,49-50,83H,21-35H2,1-20H3,(H,69,90)(H,70,88)(H,71,91)(H,72,96)(H,73,87)(H,74,95)(H,75,84)(H,76,89)(H,77,92)(H,78,93)(H,79,94)(H,85,86)/t39-,40-,42-,43-,44+,45-,46-,47-,49-,50-,68+/m0/s1

InChI Key

SRHGDQWKLUYOFT-ZOAUVLKLSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

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	-0.54	ChemAxon
pKa (Strongest Acidic)	4.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	438.56 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	362.15 m³·mol⁻¹	ChemAxon
Polarizability	149.81 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

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 N (NP0332215)

MOL for NP0332215 (Harzianin NPDG N)

3D MOL for NP0332215 (Harzianin NPDG N)

3D SDF for NP0332215 (Harzianin NPDG N)

3D-SDF for NP0332215 (Harzianin NPDG N)

PDB for NP0332215 (Harzianin NPDG N)

3D PDB for NP0332215 (Harzianin NPDG N)

SMILES for NP0332215 (Harzianin NPDG N)

INCHI for NP0332215 (Harzianin NPDG N)

Structure for NP0332215 (Harzianin NPDG N)

3D Structure for NP0332215 (Harzianin NPDG N)