NP-MRD: Showing NP-Card for (2s)-2-({[(3s,6s,9s,12s,15s)-3-benzyl-2,5,11,14-tetrahydroxy-6-(1h-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid (NP0311300)

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Record Information

Version

2.0

Created at

2022-09-11 07:12:16 UTC

Updated at

2022-09-11 07:12:17 UTC

NP-MRD ID

NP0311300

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-({[(3s,6s,9s,12s,15s)-3-benzyl-2,5,11,14-tetrahydroxy-6-(1h-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid

Description

Brunsvicamide B 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. Based on a literature review very few articles have been published on Brunsvicamide B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112209122D          

 62 65  0  0  1  0            999 V2000
    3.0785  -10.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2864   -7.7471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 22  1  0  0  0  0
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 61 62  1  4  0  0  0
M  END

     RDKit          3D

128131  0  0  0  0  0  0  0  0999 V2000
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 62128  1  0
M  END


  Mrv1652309112209122D          

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M  END
> <DATABASE_ID>
NP0311300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)[C@H](NC(O)=N[C@H]1CCCCN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N(C)C(=O)[C@H](CC(C)C)N=C(O)[C@@H](N=C1O)C(C)CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H66N8O8/c1-8-28(5)38-43(58)50-36(23-27(3)4)44(59)54(7)37(25-31-26-48-33-20-14-13-19-32(31)33)42(57)49-35(24-30-17-11-10-12-18-30)40(55)47-22-16-15-21-34(41(56)52-38)51-46(62)53-39(45(60)61)29(6)9-2/h10-14,17-20,26-29,34-39,48H,8-9,15-16,21-25H2,1-7H3,(H,47,55)(H,49,57)(H,50,58)(H,52,56)(H,60,61)(H2,51,53,62)/t28?,29?,34-,35-,36-,37-,38-,39-/m0/s1

> <INCHI_KEY>
CLAPAZQQSRVIAI-AXACFYMQSA-N

> <FORMULA>
C46H66N8O8

> <MOLECULAR_WEIGHT>
859.082

> <EXACT_MASS>
858.500361117

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
91.84366056911365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
5.209310804632198

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2625943107733235

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.121718939823457

> <JCHEM_PKA_STRONGEST_BASIC>
11.97303449651686

> <JCHEM_POLAR_SURFACE_AREA>
248.37999999999997

> <JCHEM_REFRACTIVITY>
236.09139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       5.746 -18.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.282 -18.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.951 -17.453   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.487 -17.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.085 -16.180   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.180 -17.426   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.715 -16.950   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.469 -17.855   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.715 -15.410   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.266 -15.931   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.090 -14.936   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.364 -13.420   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       0.641 -15.456   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.535 -14.461   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.261 -12.946   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.436 -11.951   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.189 -12.425   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.984 -14.982   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.258 -16.497   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.159 -13.987   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.609 -14.507   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.643 -14.110   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.119 -12.645   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.088 -11.501   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.564 -10.036   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.534  -8.892   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       3.010  -7.427   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.979  -6.283   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.516  -7.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.992  -5.642   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.961  -4.498   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.455  -4.818   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.425  -3.674   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.900  -2.209   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.407  -1.889   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.437  -3.033   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       5.546  -8.251   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       7.053  -7.931   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.529  -6.467   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.083  -9.076   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.590  -8.756   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.065  -7.291   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.160  -6.045   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      10.065  -4.799   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      11.530  -5.275   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.864  -4.505   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.197  -5.275   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.197  -6.815   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.864  -7.585   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.530  -6.815   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       7.607 -10.540   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       6.101 -10.861   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.638 -11.685   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.144 -11.365   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.162 -13.149   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.668 -12.829   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.699 -13.974   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.205 -13.653   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.223 -15.438   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       9.192 -14.294   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       8.716 -15.758   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       9.772 -16.880   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   61                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22    9   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   29   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   51                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   42   45                                                  
CONECT   51   40   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   55   61                                                       
CONECT   61   60    5   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₆N₈O₈

Average Mass

859.0820 Da

Monoisotopic Mass

858.50036 Da

IUPAC Name

(2S)-2-({[(3S,6S,9S,12S,15S)-3-benzyl-12-(butan-2-yl)-2,5,11,14-tetrahydroxy-6-[(1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid

Traditional Name

(2S)-2-({[(3S,6S,9S,12S,15S)-3-benzyl-2,5,11,14-tetrahydroxy-6-(1H-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)[C@H](NC(O)=N[C@H]1CCCCN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N(C)C(=O)[C@H](CC(C)C)N=C(O)[C@@H](N=C1O)C(C)CC)C(O)=O

InChI Identifier

InChI=1S/C46H66N8O8/c1-8-28(5)38-43(58)50-36(23-27(3)4)44(59)54(7)37(25-31-26-48-33-20-14-13-19-32(31)33)42(57)49-35(24-30-17-11-10-12-18-30)40(55)47-22-16-15-21-34(41(56)52-38)51-46(62)53-39(45(60)61)29(6)9-2/h10-14,17-20,26-29,34-39,48H,8-9,15-16,21-25H2,1-7H3,(H,47,55)(H,49,57)(H,50,58)(H,52,56)(H,60,61)(H2,51,53,62)/t28?,29?,34-,35-,36-,37-,38-,39-/m0/s1

InChI Key

CLAPAZQQSRVIAI-AXACFYMQSA-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 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
Isoleucine or derivatives
N-carbamoyl-alpha-amino acid or derivatives
N-carbamoyl-alpha-amino acid
Macrolactam
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Urea
Secondary carboxylic acid amide
Carbonic acid derivative
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
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 heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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
logP	5.21	ChemAxon
pKa (Strongest Acidic)	-4.1	ChemAxon
pKa (Strongest Basic)	11.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	248.38 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	236.09 m³·mol⁻¹	ChemAxon
Polarizability	91.84 Å³	ChemAxon
Number of Rings	4	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

34557576

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16728561

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,15s)-3-benzyl-2,5,11,14-tetrahydroxy-6-(1h-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid (NP0311300)

MOL for NP0311300 ((2s)-2-({[(3s,6s,9s,12s,15s)-3-benzyl-2,5,11,14-tetrahydroxy-6-(1h-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)

3D MOL for NP0311300 ((2s)-2-({[(3s,6s,9s,12s,15s)-3-benzyl-2,5,11,14-tetrahydroxy-6-(1h-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)

3D SDF for NP0311300 ((2s)-2-({[(3s,6s,9s,12s,15s)-3-benzyl-2,5,11,14-tetrahydroxy-6-(1h-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)

3D-SDF for NP0311300 ((2s)-2-({[(3s,6s,9s,12s,15s)-3-benzyl-2,5,11,14-tetrahydroxy-6-(1h-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)

PDB for NP0311300 ((2s)-2-({[(3s,6s,9s,12s,15s)-3-benzyl-2,5,11,14-tetrahydroxy-6-(1h-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)

3D PDB for NP0311300 ((2s)-2-({[(3s,6s,9s,12s,15s)-3-benzyl-2,5,11,14-tetrahydroxy-6-(1h-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)

SMILES for NP0311300 ((2s)-2-({[(3s,6s,9s,12s,15s)-3-benzyl-2,5,11,14-tetrahydroxy-6-(1h-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)

INCHI for NP0311300 ((2s)-2-({[(3s,6s,9s,12s,15s)-3-benzyl-2,5,11,14-tetrahydroxy-6-(1h-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)

Structure for NP0311300 ((2s)-2-({[(3s,6s,9s,12s,15s)-3-benzyl-2,5,11,14-tetrahydroxy-6-(1h-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)

3D Structure for NP0311300 ((2s)-2-({[(3s,6s,9s,12s,15s)-3-benzyl-2,5,11,14-tetrahydroxy-6-(1h-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)