NP-MRD: Showing NP-Card for Cyanogripeptide B (NP0331694)

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Record Information

Version

1.0

Created at

2023-06-27 16:00:27 UTC

Updated at

2024-05-11 02:07:38 UTC

NP-MRD ID

NP0331694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanogripeptide B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306272318002D          

 57 58  0  0  1  0            999 V2000
    5.0952  -12.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189  -12.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2399  -12.8570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0434  -13.0440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6072  -12.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831  -13.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867  -14.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7194  -14.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162  -13.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771  -11.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370  -10.6082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9071   -9.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269  -10.7641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0970   -9.9846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -9.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -8.5814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -7.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -7.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -6.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -5.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -4.3718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -5.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -8.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -7.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172   -7.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9873   -6.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -6.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578   -4.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979   -5.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278   -6.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177   -6.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -7.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -8.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -8.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -9.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -9.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -7.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -9.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767  -10.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066  -11.0760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3965  -11.2319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1265  -12.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564  -10.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463  -10.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -9.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467  -11.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767  -12.4791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168  -13.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099  -12.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8144  -12.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569  -11.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   -9.3511    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
  3  4  1  6  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 28 36  2  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 25 41  2  0  0  0  0
 15 42  2  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
  9 54  1  0  0  0  0
 54 55  2  0  0  0  0
 51 56  2  0  0  0  0
 43 57  2  0  0  0  0
M  END


  Mrv1652306272318002D          

 57 58  0  0  1  0            999 V2000
    5.0952  -12.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189  -12.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2399  -12.8570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0434  -13.0440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6072  -12.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831  -13.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867  -14.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7194  -14.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162  -13.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771  -11.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370  -10.6082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9071   -9.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269  -10.7641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0970   -9.9846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -9.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -8.5814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -7.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -7.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -6.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -5.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -4.3718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -5.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -8.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -7.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172   -7.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9873   -6.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -6.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578   -4.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979   -5.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278   -6.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177   -6.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -7.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -8.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -8.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -9.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -9.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -7.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -9.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767  -10.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066  -11.0760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3965  -11.2319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1265  -12.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564  -10.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463  -10.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -9.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467  -11.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767  -12.4791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168  -13.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099  -12.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8144  -12.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569  -11.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   -9.3511    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
  3  4  1  6  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 28 36  2  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 25 41  2  0  0  0  0
 15 42  2  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
  9 54  1  0  0  0  0
 54 55  2  0  0  0  0
 51 56  2  0  0  0  0
 43 57  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](NC(=O)CC1=CC=CC=C1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)[C@H](C)C(C)C)[C@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H65N9O8/c1-21(2)18-29(45-30(50)19-27-14-11-10-12-15-27)36(53)46-28(16-13-17-43-40(41)42)35(52)49-34-26(9)57-39(56)33(25(8)23(5)6)47-31(51)20-44-37(54)32(48-38(34)55)24(7)22(3)4/h10-12,14-15,21-26,28-29,32-34H,13,16-20H2,1-9H3,(H,44,54)(H,45,50)(H,46,53)(H,47,51)(H,48,55)(H,49,52)(H4,41,42,43)/t24-,25-,26-,28-,29+,32+,33+,34+/m1/s1

> <INCHI_KEY>
GXGFCMFWGMZZFU-JQJAROEJSA-N

> <FORMULA>
C40H65N9O8

> <MOLECULAR_WEIGHT>
800.015

> <EXACT_MASS>
799.495610089

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.78845201792758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1R)-4-carbamimidamido-1-{[(3S,9S,12S,13R)-13-methyl-3,9-bis[(2R)-3-methylbutan-2-yl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}butyl]-4-methyl-2-(2-phenylacetamido)pentanamide

> <JCHEM_LOGP>
0.8818129329501775

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.202331874068888

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.706575316377185

> <JCHEM_PKA_STRONGEST_BASIC>
11.678165169052006

> <JCHEM_POLAR_SURFACE_AREA>
262.79999999999995

> <JCHEM_REFRACTIVITY>
222.51620000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1R)-4-carbamimidamido-1-{[(3S,9S,12S,13R)-13-methyl-3,9-bis[(2R)-3-methylbutan-2-yl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}butyl]-4-methyl-2-(2-phenylacetamido)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-JUN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-JUN-23         0                                  
HETATM    1  O   UNK     0       9.511 -22.665   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.049 -22.581   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.648 -24.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.148 -24.349   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.200 -23.225   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.595 -25.822   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.095 -26.172   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.543 -26.947   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      10.484 -25.008   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      11.531 -20.966   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.522 -19.802   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.027 -18.347   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.010 -20.093   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       9.514 -18.638   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.506 -17.474   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.010 -16.019   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -14.854   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.506 -13.399   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.498 -12.235   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       8.002 -10.780   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.994  -9.616   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       7.498  -8.161   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       5.482  -9.907   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      10.522 -15.728   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      11.027 -14.272   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.539 -13.981   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      13.043 -12.526   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      14.555 -12.235   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.059 -10.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.571 -10.489   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.076  -9.034   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.588  -8.743   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.596  -9.907   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.092 -11.362   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.580 -11.653   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.563 -13.399   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.547 -15.145   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.043 -16.601   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.051 -17.765   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.531 -16.892   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.018 -13.108   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.994 -17.765   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.002 -18.929   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       6.490 -19.220   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       5.986 -20.675   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.473 -20.966   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.969 -22.421   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.465 -19.802   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.953 -20.093   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.969 -18.347   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.994 -21.839   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       6.490 -23.294   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       7.498 -24.459   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.165 -24.212   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.987 -22.683   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.506 -21.548   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       7.555 -17.455   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   54                                                       
CONECT   10    2   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   43                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   42                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   16   25                                                       
CONECT   25   24   26   41                                                  
CONECT   26   25   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   28                                                            
CONECT   37   26   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   25                                                            
CONECT   42   15                                                            
CONECT   43   13   44   57                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   45   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53    9   55                                                  
CONECT   55   54                                                            
CONECT   56   51                                                            
CONECT   57   43                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₅N₉O₈

Average Mass

800.0150 Da

Monoisotopic Mass

799.49561 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(=O)CC1=CC=CC=C1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)[C@H](C)C(C)C)[C@H](C)C(C)C

InChI Identifier

InChI=1S/C40H65N9O8/c1-21(2)18-29(45-30(50)19-27-14-11-10-12-15-27)36(53)46-28(16-13-17-43-40(41)42)35(52)49-34-26(9)57-39(56)33(25(8)23(5)6)47-31(51)20-44-37(54)32(48-38(34)55)24(7)22(3)4/h10-12,14-15,21-26,28-29,32-34H,13,16-20H2,1-9H3,(H,44,54)(H,45,50)(H,46,53)(H,47,51)(H,48,55)(H,49,52)(H4,41,42,43)/t24-,25-,26-,28-,29+,32+,33+,34+/m1/s1

InChI Key

GXGFCMFWGMZZFU-JQJAROEJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	shuaishuaizhang66@163.com	Not Available	Not Available	2024-05-11	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	shuaishuaizhang66@163.com	Not Available	Not Available	2023-06-27	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	shuaishuaizhang66@163.com	Not Available	Not Available	2023-06-27	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	shuaishuaizhang66@163.com	Not Available	Not Available	2023-06-27	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	shuaishuaizhang66@163.com	Not Available	Not Available	2023-06-27	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	shuaishuaizhang66@163.com	Not Available	Not Available	2023-06-27	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, C2D6OS, experimental)	shuaishuaizhang66@163.com	Not Available	Not Available	2023-06-27	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	shuaishuaizhang66@163.com	Not Available	Not Available	2023-06-27	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.133705802, C2D6OS, simulated)	Not Available	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
cyanogriseus		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

External Links

Not Available

References

General References

Zhang SS, Li L, Wu Y, Wu ZM, Kong C, Hong LL, Zhang S, Lin XL, Lin HW, Wang SP: LC-MS-Guided Isolation of Cyanogripeptides A-C, Cyclolipopeptides with beta-Methyl-Leucine Residues, from an Actinoalloteichus cyanogriseus LHW52806. J Nat Prod. 2023 Jul 28;86(7):1708-1714. doi: 10.1021/acs.jnatprod.3c00127. Epub 2023 Jun 15. [PubMed:37317791 ]

Showing NP-Card for Cyanogripeptide B (NP0331694)

MOL for NP0331694 (Cyanogripeptide B)

3D MOL for NP0331694 (Cyanogripeptide B)

3D SDF for NP0331694 (Cyanogripeptide B)

3D-SDF for NP0331694 (Cyanogripeptide B)

PDB for NP0331694 (Cyanogripeptide B)

3D PDB for NP0331694 (Cyanogripeptide B)

SMILES for NP0331694 (Cyanogripeptide B)

INCHI for NP0331694 (Cyanogripeptide B)

Structure for NP0331694 (Cyanogripeptide B)

3D Structure for NP0331694 (Cyanogripeptide B)