NP-MRD: Showing NP-Card for (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid (NP0222745)

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Record Information

Version

2.0

Created at

2022-09-06 00:39:20 UTC

Updated at

2022-09-06 00:39:20 UTC

NP-MRD ID

NP0222745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid

Description

Oscillamide C belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid is found in Planktothrix rubescens. Based on a literature review very few articles have been published on Oscillamide C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062202392D          

 69 72  0  0  1  0            999 V2000
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  5 68  1  0  0  0  0
 68 69  1  4  0  0  0
M  END


  Mrv1652309062202392D          

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    0.0072    0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 46 52  1  0  0  0  0
 43 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  2  0  0  0  0
 60 66  1  0  0  0  0
 57 67  1  0  0  0  0
 67 68  2  0  0  0  0
  5 68  1  0  0  0  0
 68 69  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0222745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CCCCN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CCC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)N=C1O)N=C(O)N[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C49H68N10O10/c1-4-30(2)41-45(65)54-37(25-19-31-15-21-34(60)22-16-31)46(66)59(3)40(26-20-32-17-23-35(61)24-18-32)44(64)55-39(29-33-11-6-5-7-12-33)42(62)52-27-9-8-13-36(43(63)58-41)56-49(69)57-38(47(67)68)14-10-28-53-48(50)51/h5-7,11-12,15-18,21-24,30,36-41,60-61H,4,8-10,13-14,19-20,25-29H2,1-3H3,(H,52,62)(H,54,65)(H,55,64)(H,58,63)(H,67,68)(H4,50,51,53)(H2,56,57,69)/t30-,36-,37+,38+,39+,40+,41+/m1/s1

> <INCHI_KEY>
TTWROJJNRKDVPJ-MWLLWTOOSA-N

> <FORMULA>
C49H68N10O10

> <MOLECULAR_WEIGHT>
957.143

> <EXACT_MASS>
956.51198843

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
101.27500286687457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-12-(butan-2-yl)-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid

> <JCHEM_LOGP>
5.057140886115946

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.623663430148968

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1810189983906634

> <JCHEM_PKA_STRONGEST_BASIC>
12.125548247540031

> <JCHEM_POLAR_SURFACE_AREA>
334.95

> <JCHEM_REFRACTIVITY>
268.9433000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       0.013   1.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.110  -0.200   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.489  -0.885   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.586  -2.422   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.772  -0.033   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.537   0.886   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.029   2.345   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.138   3.601   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.569   2.328   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.065   3.783   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.073   4.947   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.585   4.656   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       3.569   6.402   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.577   7.566   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.073   9.021   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.561   9.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.553   8.148   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.040   8.439   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.968   7.275   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -2.480   7.566   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -0.464   5.820   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.089   7.275   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.097   8.439   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.593   5.820   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.881   3.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.340   2.893   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.496   3.910   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.955   3.418   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      10.111   4.435   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      11.571   3.943   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.727   4.960   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.874   2.433   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.333   1.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.489   2.958   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.186   4.468   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.342   5.485   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.801   4.993   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.104   3.483   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.948   2.465   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      10.718   1.415   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      11.021  -0.095   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.480  -0.587   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.865  -1.112   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.168  -2.622   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.627  -3.114   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.930  -4.624   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.389  -5.117   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.692  -6.626   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.536  -7.644   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.839  -9.154   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      11.077  -7.151   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.774  -5.642   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       8.406  -0.620   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       8.103   0.890   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.250  -1.637   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.553  -3.147   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.790  -1.145   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.094  -2.654   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.937  -3.672   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.241  -5.182   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.700  -5.674   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.003  -7.184   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.847  -8.201   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       6.150  -9.711   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       4.388  -7.709   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.085  -6.199   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0       4.634  -2.162   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       3.175  -1.670   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       2.042  -2.712   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   68                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    9   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   32   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   53                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   46                                                       
CONECT   53   43   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   67                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   66                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   60                                                       
CONECT   67   57   68                                                       
CONECT   68   67    5   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₆₈N₁₀O₁₀

Average Mass

957.1430 Da

Monoisotopic Mass

956.51199 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CCCCN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CCC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)N=C1O)N=C(O)N[C@@H](CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C49H68N10O10/c1-4-30(2)41-45(65)54-37(25-19-31-15-21-34(60)22-16-31)46(66)59(3)40(26-20-32-17-23-35(61)24-18-32)44(64)55-39(29-33-11-6-5-7-12-33)42(62)52-27-9-8-13-36(43(63)58-41)56-49(69)57-38(47(67)68)14-10-28-53-48(50)51/h5-7,11-12,15-18,21-24,30,36-41,60-61H,4,8-10,13-14,19-20,25-29H2,1-3H3,(H,52,62)(H,54,65)(H,55,64)(H,58,63)(H,67,68)(H4,50,51,53)(H2,56,57,69)/t30-,36-,37+,38+,39+,40+,41+/m1/s1

InChI Key

TTWROJJNRKDVPJ-MWLLWTOOSA-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

Species Name	Source	Reference
Planktothrix rubescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
N-carbamoyl-alpha-amino acid or derivatives
N-carbamoyl-alpha-amino acid
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Urea
Secondary carboxylic acid amide
Carbonic acid derivative
Lactam
Guanidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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

C00046254

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

101135564

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid (NP0222745)

MOL for NP0222745 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid)

3D MOL for NP0222745 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid)

3D SDF for NP0222745 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid)

3D-SDF for NP0222745 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid)

PDB for NP0222745 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid)

3D PDB for NP0222745 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid)

SMILES for NP0222745 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid)

INCHI for NP0222745 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid)

Structure for NP0222745 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid)

3D Structure for NP0222745 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid)