NP-MRD: Showing NP-Card for (2s)-2-amino-n-[(2s,3r)-2-amino-3-hydroxybutanoyl]-n-[(2s)-2-{[(1z)-2-(6-bromo-1h-indol-3-yl)ethenyl]amino}-3-(3h-imidazol-4-yl)propanoyl]-3-(3,4-dihydroxyphenyl)propanamide (NP0156972)

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Record Information

Version

1.0

Created at

2022-09-02 14:15:55 UTC

Updated at

2022-09-02 14:15:55 UTC

NP-MRD ID

NP0156972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-amino-n-[(2s,3r)-2-amino-3-hydroxybutanoyl]-n-[(2s)-2-{[(1z)-2-(6-bromo-1h-indol-3-yl)ethenyl]amino}-3-(3h-imidazol-4-yl)propanoyl]-3-(3,4-dihydroxyphenyl)propanamide

Description

Halocyamine B belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. (2s)-2-amino-n-[(2s,3r)-2-amino-3-hydroxybutanoyl]-n-[(2s)-2-{[(1z)-2-(6-bromo-1h-indol-3-yl)ethenyl]amino}-3-(3h-imidazol-4-yl)propanoyl]-3-(3,4-dihydroxyphenyl)propanamide is found in Halocynthia roretzi. Based on a literature review very few articles have been published on Halocyamine B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022216152D          

 43 46  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309022216152D          

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    8.4104   -8.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174   -8.6134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6299   -7.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0779   -7.2858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3242   -5.9714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   -6.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7532   -5.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7532   -5.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0857   -4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3407   -3.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1657   -3.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7177   -3.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5247   -3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0767   -2.8222    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.7796   -4.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2276   -4.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4206   -4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 24 31  1  1  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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 34 43  1  0  0  0  0
 37 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O)[C@H](N)C(=O)N(C(=O)[C@@H](N)CC1=CC=C(O)C(O)=C1)C(=O)[C@H](CC1=CN=CN1)N\C=C/C1=CNC2=CC(Br)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C29H32BrN7O6/c1-15(38)26(32)29(43)37(27(41)21(31)8-16-2-5-24(39)25(40)9-16)28(42)23(11-19-13-33-14-36-19)34-7-6-17-12-35-22-10-18(30)3-4-20(17)22/h2-7,9-10,12-15,21,23,26,34-35,38-40H,8,11,31-32H2,1H3,(H,33,36)/b7-6-/t15-,21+,23+,26+/m1/s1

> <INCHI_KEY>
AOYPXEUCIFBDES-IKEBQYQCSA-N

> <FORMULA>
C29H32BrN7O6

> <MOLECULAR_WEIGHT>
654.522

> <EXACT_MASS>
653.159745

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
61.445875654810045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(2S)-2-{[(Z)-2-(6-bromo-1H-indol-3-yl)ethenyl]amino}-3-(1H-imidazol-5-yl)propanoyl]-3-(3,4-dihydroxyphenyl)propanamide

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
0.936756646333334

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.474374560310778

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.288028914676577

> <JCHEM_PKA_STRONGEST_BASIC>
7.101373114166849

> <JCHEM_POLAR_SURFACE_AREA>
223.67999999999998

> <JCHEM_REFRACTIVITY>
162.20809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(2S)-2-{[(Z)-2-(6-bromo-1H-indol-3-yl)ethenyl]amino}-3-(3H-imidazol-4-yl)propanoyl]-3-(3,4-dihydroxyphenyl)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       8.870 -16.537   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.204 -15.767   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.537 -16.537   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.204 -14.227   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.870 -13.457   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      11.537 -13.457   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.871 -14.227   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      11.537 -11.917   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.204 -11.147   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.204  -9.607   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.870 -11.917   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.965 -13.162   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       7.536 -11.147   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.203 -11.917   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.203 -13.457   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.869 -14.227   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.535 -13.457   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.202 -14.227   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.535 -11.917   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.202 -11.147   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.869 -11.147   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.871 -11.147   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.871  -9.607   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.205 -11.917   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.205 -13.457   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.539 -14.227   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.699 -15.758   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      17.206 -16.078   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      17.976 -14.745   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      16.945 -13.600   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      15.539 -11.147   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      16.872 -11.917   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.206 -11.147   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.206  -9.607   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.960  -8.701   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      17.436  -7.237   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      18.976  -7.237   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.006  -6.092   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.513  -6.412   0.000  0.00  0.00           C+0
HETATM   40 Br   UNK     0      22.543  -5.268   0.000  0.00  0.00          Br+0
HETATM   41  C   UNK     0      21.989  -7.877   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.958  -9.022   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.452  -8.701   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   22                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14                                                       
CONECT   22    8   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26                                                       
CONECT   31   24   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   34   37                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
Threonyl-6,7-dihydroxyphenylalanyl-histidyl-6-bromo-8,9-didehydrotryptamine	MeSH

Chemical Formula

C₂₉H₃₂BrN₇O₆

Average Mass

654.5220 Da

Monoisotopic Mass

653.15974 Da

IUPAC Name

(2S)-2-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(2S)-2-{[(Z)-2-(6-bromo-1H-indol-3-yl)ethenyl]amino}-3-(1H-imidazol-5-yl)propanoyl]-3-(3,4-dihydroxyphenyl)propanamide

Traditional Name

(2S)-2-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(2S)-2-{[(Z)-2-(6-bromo-1H-indol-3-yl)ethenyl]amino}-3-(3H-imidazol-4-yl)propanoyl]-3-(3,4-dihydroxyphenyl)propanamide

CAS Registry Number

Not Available

SMILES

C[C@@H](O)[C@H](N)C(=O)N(C(=O)[C@@H](N)CC1=CC=C(O)C(O)=C1)C(=O)[C@H](CC1=CN=CN1)N\C=C/C1=CNC2=CC(Br)=CC=C12

InChI Identifier

InChI=1S/C29H32BrN7O6/c1-15(38)26(32)29(43)37(27(41)21(31)8-16-2-5-24(39)25(40)9-16)28(42)23(11-19-13-33-14-36-19)34-7-6-17-12-35-22-10-18(30)3-4-20(17)22/h2-7,9-10,12-15,21,23,26,34-35,38-40H,8,11,31-32H2,1H3,(H,33,36)/b7-6-/t15-,21+,23+,26+/m1/s1

InChI Key

AOYPXEUCIFBDES-IKEBQYQCSA-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
Halocynthia roretzi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
Histidine or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Indole
Indole or derivatives
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
N-acyl-amine
Benzenoid
Substituted pyrrole
Carboxylic acid imide, n-substituted
Monocyclic benzene moiety
Aryl halide
Aryl bromide
Imidazole
Dicarboximide
Carboxylic acid imide
Azole
Pyrrole
Heteroaromatic compound
Secondary alcohol
Secondary amine
Secondary aliphatic amine
Enamine
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Alcohol
Amine
Primary amine
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	1.38	ALOGPS
logP	0.94	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.29	ChemAxon
pKa (Strongest Basic)	7.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.68 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	162.21 m³·mol⁻¹	ChemAxon
Polarizability	61.45 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

4948098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6444161

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-amino-n-[(2s,3r)-2-amino-3-hydroxybutanoyl]-n-[(2s)-2-{[(1z)-2-(6-bromo-1h-indol-3-yl)ethenyl]amino}-3-(3h-imidazol-4-yl)propanoyl]-3-(3,4-dihydroxyphenyl)propanamide (NP0156972)

MOL for NP0156972 ((2s)-2-amino-n-[(2s,3r)-2-amino-3-hydroxybutanoyl]-n-[(2s)-2-{[(1z)-2-(6-bromo-1h-indol-3-yl)ethenyl]amino}-3-(3h-imidazol-4-yl)propanoyl]-3-(3,4-dihydroxyphenyl)propanamide)

3D MOL for NP0156972 ((2s)-2-amino-n-[(2s,3r)-2-amino-3-hydroxybutanoyl]-n-[(2s)-2-{[(1z)-2-(6-bromo-1h-indol-3-yl)ethenyl]amino}-3-(3h-imidazol-4-yl)propanoyl]-3-(3,4-dihydroxyphenyl)propanamide)

3D SDF for NP0156972 ((2s)-2-amino-n-[(2s,3r)-2-amino-3-hydroxybutanoyl]-n-[(2s)-2-{[(1z)-2-(6-bromo-1h-indol-3-yl)ethenyl]amino}-3-(3h-imidazol-4-yl)propanoyl]-3-(3,4-dihydroxyphenyl)propanamide)

3D-SDF for NP0156972 ((2s)-2-amino-n-[(2s,3r)-2-amino-3-hydroxybutanoyl]-n-[(2s)-2-{[(1z)-2-(6-bromo-1h-indol-3-yl)ethenyl]amino}-3-(3h-imidazol-4-yl)propanoyl]-3-(3,4-dihydroxyphenyl)propanamide)

PDB for NP0156972 ((2s)-2-amino-n-[(2s,3r)-2-amino-3-hydroxybutanoyl]-n-[(2s)-2-{[(1z)-2-(6-bromo-1h-indol-3-yl)ethenyl]amino}-3-(3h-imidazol-4-yl)propanoyl]-3-(3,4-dihydroxyphenyl)propanamide)

3D PDB for NP0156972 ((2s)-2-amino-n-[(2s,3r)-2-amino-3-hydroxybutanoyl]-n-[(2s)-2-{[(1z)-2-(6-bromo-1h-indol-3-yl)ethenyl]amino}-3-(3h-imidazol-4-yl)propanoyl]-3-(3,4-dihydroxyphenyl)propanamide)

SMILES for NP0156972 ((2s)-2-amino-n-[(2s,3r)-2-amino-3-hydroxybutanoyl]-n-[(2s)-2-{[(1z)-2-(6-bromo-1h-indol-3-yl)ethenyl]amino}-3-(3h-imidazol-4-yl)propanoyl]-3-(3,4-dihydroxyphenyl)propanamide)

INCHI for NP0156972 ((2s)-2-amino-n-[(2s,3r)-2-amino-3-hydroxybutanoyl]-n-[(2s)-2-{[(1z)-2-(6-bromo-1h-indol-3-yl)ethenyl]amino}-3-(3h-imidazol-4-yl)propanoyl]-3-(3,4-dihydroxyphenyl)propanamide)

Structure for NP0156972 ((2s)-2-amino-n-[(2s,3r)-2-amino-3-hydroxybutanoyl]-n-[(2s)-2-{[(1z)-2-(6-bromo-1h-indol-3-yl)ethenyl]amino}-3-(3h-imidazol-4-yl)propanoyl]-3-(3,4-dihydroxyphenyl)propanamide)

3D Structure for NP0156972 ((2s)-2-amino-n-[(2s,3r)-2-amino-3-hydroxybutanoyl]-n-[(2s)-2-{[(1z)-2-(6-bromo-1h-indol-3-yl)ethenyl]amino}-3-(3h-imidazol-4-yl)propanoyl]-3-(3,4-dihydroxyphenyl)propanamide)