NP-MRD: Showing NP-Card for (3s,6s,9s,12s,15s)-6-benzyl-5,8,11,14-tetrahydroxy-12-isopropyl-3,9,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetraazacyclopentadeca-4,7,10,13-tetraen-2-one (NP0251620)

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Record Information

Version

2.0

Created at

2022-09-07 14:52:13 UTC

Updated at

2022-09-07 14:52:13 UTC

NP-MRD ID

NP0251620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,12s,15s)-6-benzyl-5,8,11,14-tetrahydroxy-12-isopropyl-3,9,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetraazacyclopentadeca-4,7,10,13-tetraen-2-one

Description

Sansalvamide, also known as san a-amide, belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. (3s,6s,9s,12s,15s)-6-benzyl-5,8,11,14-tetrahydroxy-12-isopropyl-3,9,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetraazacyclopentadeca-4,7,10,13-tetraen-2-one was first documented in 2016 (PMID: 26936154). Based on a literature review a small amount of articles have been published on Sansalvamide (PMID: 35399736) (PMID: 29691700) (PMID: 29552219) (PMID: 26893727).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216522D          

 42 43  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309072216522D          

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   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    3.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    3.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163    4.6590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8032    5.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471    4.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    4.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    6.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    5.7539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6925    6.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    6.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    5.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624    5.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1473    5.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    4.2465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8184    4.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3033    4.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1238    4.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678    5.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    3.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845    2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4692    2.5172    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
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0251620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1OC(=O)[C@H](CC(C)C)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H50N4O6/c1-18(2)14-23-28(37)33-24(17-22-12-10-9-11-13-22)29(38)35-25(15-19(3)4)32(41)42-26(16-20(5)6)30(39)36-27(21(7)8)31(40)34-23/h9-13,18-21,23-27H,14-17H2,1-8H3,(H,33,37)(H,34,40)(H,35,38)(H,36,39)/t23-,24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
YIRQWXGQCMAHIW-IRGGMKSGSA-N

> <FORMULA>
C32H50N4O6

> <MOLECULAR_WEIGHT>
586.774

> <EXACT_MASS>
586.373035346

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.01811434960993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S)-6-benzyl-5,8,11,14-tetrahydroxy-3,9,15-tris(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclopentadeca-4,7,10,13-tetraen-2-one

> <JCHEM_LOGP>
5.6540868629364045

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7544788982181574

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5513316083208277

> <JCHEM_PKA_STRONGEST_BASIC>
5.426953526300407

> <JCHEM_POLAR_SURFACE_AREA>
156.66

> <JCHEM_REFRACTIVITY>
161.2594

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S)-6-benzyl-5,8,11,14-tetrahydroxy-12-isopropyl-3,9,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetraazacyclopentadeca-4,7,10,13-tetraen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.396   3.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.252   2.162   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.572   0.656   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.787   2.638   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.467   4.144   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -8.002   4.620   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -5.335   6.160   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -4.190   7.190   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.726   6.715   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.510   8.697   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.366   9.727   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.901   9.251   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.757  10.282   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.581   7.745   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -5.975   9.173   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -6.601  10.580   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.696  11.825   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.133  10.741   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.759  12.147   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.291  12.308   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.854  13.393   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -9.038   9.495   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0     -10.570   9.334   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -11.475  10.580   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -11.196   7.927   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.728   7.766   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.633   9.012   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.164   8.851   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.007  10.419   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.291   6.681   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -10.611   5.175   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.076   4.699   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   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41                                                       
CONECT   41   40    5   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Value	Source
San a-amide	MeSH
Sansalvamide a	MeSH

Chemical Formula

C₃₂H₅₀N₄O₆

Average Mass

586.7740 Da

Monoisotopic Mass

586.37304 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1OC(=O)[C@H](CC(C)C)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N=C1O)C(C)C

InChI Identifier

InChI=1S/C32H50N4O6/c1-18(2)14-23-28(37)33-24(17-22-12-10-9-11-13-22)29(38)35-25(15-19(3)4)32(41)42-26(16-20(5)6)30(39)36-27(21(7)8)31(40)34-23/h9-13,18-21,23-27H,14-17H2,1-8H3,(H,33,37)(H,34,40)(H,35,38)(H,36,39)/t23-,24-,25-,26-,27-/m0/s1

InChI Key

YIRQWXGQCMAHIW-IRGGMKSGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
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

C00037558

Chemspider ID

8523795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10348337

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang X, Zhang J, Han Z, Ma L, Li Y: (18)F-labeled Dimer-Sansalvamide A Cyclodecapeptide: A Novel Diagnostic Probe to Discriminate Pancreatic Cancer from Inflammation in a Nude Mice Model. J Cancer. 2022 Mar 21;13(6):1848-1858. doi: 10.7150/jca.69710. eCollection 2022. [PubMed:35399736 ]
Wang X, Zhang J, Wu H, Li Y, Conti PS, Chen K: PET imaging of Hsp90 expression in pancreatic cancer using a new (64)Cu-labeled dimeric Sansalvamide A decapeptide. Amino Acids. 2018 Jul;50(7):897-907. doi: 10.1007/s00726-018-2566-y. Epub 2018 Apr 24. [PubMed:29691700 ]
Wang X, Yao X, Fan S, Xiang C, Liu R, Feng J, Huang J, Liu S: A LY-15, a novel cyclic pentapeptide that inhibits B16 cell proliferation and migration and induces cell apoptosis. Oncol Lett. 2018 Apr;15(4):5887-5892. doi: 10.3892/ol.2018.8023. Epub 2018 Feb 12. [PubMed:29552219 ]
Romans-Fuertes P, Sondergaard TE, Sandmann MI, Wollenberg RD, Nielsen KF, Hansen FT, Giese H, Brodersen DE, Sorensen JL: Identification of the non-ribosomal peptide synthetase responsible for biosynthesis of the potential anti-cancer drug sansalvamide in Fusarium solani. Curr Genet. 2016 Nov;62(4):799-807. doi: 10.1007/s00294-016-0584-4. Epub 2016 Mar 2. [PubMed:26936154 ]
Liu Y, Zhang G, Wang H, Liu S, Chen J, Zhao L, Li J, Shan B: Novel cyclic pentapeptide H-15 induces differentiation and inhibits proliferation in murine melanoma B16 cells. Oncol Lett. 2016 Feb;11(2):1251-1255. doi: 10.3892/ol.2015.4025. Epub 2015 Dec 10. [PubMed:26893727 ]
LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,12s,15s)-6-benzyl-5,8,11,14-tetrahydroxy-12-isopropyl-3,9,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetraazacyclopentadeca-4,7,10,13-tetraen-2-one (NP0251620)

MOL for NP0251620 ((3s,6s,9s,12s,15s)-6-benzyl-5,8,11,14-tetrahydroxy-12-isopropyl-3,9,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetraazacyclopentadeca-4,7,10,13-tetraen-2-one)

3D MOL for NP0251620 ((3s,6s,9s,12s,15s)-6-benzyl-5,8,11,14-tetrahydroxy-12-isopropyl-3,9,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetraazacyclopentadeca-4,7,10,13-tetraen-2-one)

3D SDF for NP0251620 ((3s,6s,9s,12s,15s)-6-benzyl-5,8,11,14-tetrahydroxy-12-isopropyl-3,9,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetraazacyclopentadeca-4,7,10,13-tetraen-2-one)

3D-SDF for NP0251620 ((3s,6s,9s,12s,15s)-6-benzyl-5,8,11,14-tetrahydroxy-12-isopropyl-3,9,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetraazacyclopentadeca-4,7,10,13-tetraen-2-one)

PDB for NP0251620 ((3s,6s,9s,12s,15s)-6-benzyl-5,8,11,14-tetrahydroxy-12-isopropyl-3,9,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetraazacyclopentadeca-4,7,10,13-tetraen-2-one)

3D PDB for NP0251620 ((3s,6s,9s,12s,15s)-6-benzyl-5,8,11,14-tetrahydroxy-12-isopropyl-3,9,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetraazacyclopentadeca-4,7,10,13-tetraen-2-one)

SMILES for NP0251620 ((3s,6s,9s,12s,15s)-6-benzyl-5,8,11,14-tetrahydroxy-12-isopropyl-3,9,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetraazacyclopentadeca-4,7,10,13-tetraen-2-one)

INCHI for NP0251620 ((3s,6s,9s,12s,15s)-6-benzyl-5,8,11,14-tetrahydroxy-12-isopropyl-3,9,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetraazacyclopentadeca-4,7,10,13-tetraen-2-one)

Structure for NP0251620 ((3s,6s,9s,12s,15s)-6-benzyl-5,8,11,14-tetrahydroxy-12-isopropyl-3,9,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetraazacyclopentadeca-4,7,10,13-tetraen-2-one)

3D Structure for NP0251620 ((3s,6s,9s,12s,15s)-6-benzyl-5,8,11,14-tetrahydroxy-12-isopropyl-3,9,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetraazacyclopentadeca-4,7,10,13-tetraen-2-one)