NP-MRD: Showing NP-Card for (2s,3as,6r,7as)-n-(4-carbamimidamidobutyl)-1-[(2r,3s)-2-{[(2s)-3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid (NP0291108)

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Record Information

Version

2.0

Created at

2022-09-09 22:04:46 UTC

Updated at

2022-09-09 22:04:46 UTC

NP-MRD ID

NP0291108

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3as,6r,7as)-n-(4-carbamimidamidobutyl)-1-[(2r,3s)-2-{[(2s)-3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid

Description

CHEMBL2386691 belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on CHEMBL2386691.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200042D          

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M  END

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M  END


  Mrv1652309102200042D          

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   -8.1090   -5.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6675   -4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4521   -3.9545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0544   -3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -3.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -2.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051   -3.8280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -4.1636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4369   -3.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -2.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -4.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -3.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -3.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -3.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -3.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -4.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -4.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446   -5.1556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4571   -5.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821   -5.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946   -5.1556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5196   -5.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821   -4.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -4.4411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 23 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 42  1  0  0  0  0
 42 22  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0291108

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H](N=C(O)[C@@H](O)CC1=CC=C(O)C(Cl)=C1)C(=O)N1[C@H]2C[C@H](O)CC[C@H]2C[C@H]1C(O)=NCCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C29H45ClN6O6/c1-3-16(2)25(35-27(41)24(39)13-17-6-9-23(38)20(30)12-17)28(42)36-21-15-19(37)8-7-18(21)14-22(36)26(40)33-10-4-5-11-34-29(31)32/h6,9,12,16,18-19,21-22,24-25,37-39H,3-5,7-8,10-11,13-15H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t16-,18-,19+,21-,22-,24-,25+/m0/s1

> <INCHI_KEY>
SDGIBJVOLGWMJS-XQQHUQLZSA-N

> <FORMULA>
C29H45ClN6O6

> <MOLECULAR_WEIGHT>
609.17

> <EXACT_MASS>
608.3089109

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.89344622731275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,6R,7aS)-N-(4-carbamimidamidobutyl)-1-[(2R,3S)-2-{[(2S)-3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidic acid

> <JCHEM_LOGP>
-0.6070777904919707

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.7040838457354135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0280824731184866

> <JCHEM_PKA_STRONGEST_BASIC>
12.057923820839594

> <JCHEM_POLAR_SURFACE_AREA>
208.07999999999996

> <JCHEM_REFRACTIVITY>
169.90080000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,6R,7aS)-N-(4-carbamimidamidobutyl)-1-[(2R,3S)-2-{[(2S)-3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.446  -1.675   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.126  -3.181   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.661  -3.657   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.517  -2.627   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.341  -5.163   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -6.485  -6.194   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -7.950  -5.718   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.270  -4.212   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.094  -6.748   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.774  -8.255   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -10.559  -6.273   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.704  -7.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.383  -8.809   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.528  -9.840   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.992  -9.364   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -15.137 -10.394   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -14.313  -7.858   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0     -15.777  -7.382   0.000  0.00  0.00          Cl+0
HETATM   19  C   UNK     0     -13.168  -6.827   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.876  -5.639   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.732  -4.609   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -3.556  -7.146   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.149  -7.772   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.816  -7.002   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.816  -5.462   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       0.518  -7.772   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.852  -7.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.185  -7.772   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.519  -7.002   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.853  -7.772   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       7.186  -7.002   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.520  -7.772   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       9.854  -7.002   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       8.520  -9.312   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -2.310  -9.304   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.817  -9.624   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.587 -10.957   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.127 -10.957   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.897  -9.624   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.437  -9.624   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.127  -8.290   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.587  -8.290   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12                                                       
CONECT   20    5   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   42                                                  
CONECT   23   22   24   35                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   23   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36   22                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₅ClN₆O₆

Average Mass

609.1700 Da

Monoisotopic Mass

608.30891 Da

IUPAC Name

(2S,3aS,6R,7aS)-N-(4-carbamimidamidobutyl)-1-[(2R,3S)-2-{[(2S)-3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidic acid

Traditional Name

(2S,3aS,6R,7aS)-N-(4-carbamimidamidobutyl)-1-[(2R,3S)-2-{[(2S)-3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H](N=C(O)[C@@H](O)CC1=CC=C(O)C(Cl)=C1)C(=O)N1[C@H]2C[C@H](O)CC[C@H]2C[C@H]1C(O)=NCCCCNC(N)=N

InChI Identifier

InChI=1S/C29H45ClN6O6/c1-3-16(2)25(35-27(41)24(39)13-17-6-9-23(38)20(30)12-17)28(42)36-21-15-19(37)8-7-18(21)14-22(36)26(40)33-10-4-5-11-34-29(31)32/h6,9,12,16,18-19,21-22,24-25,37-39H,3-5,7-8,10-11,13-15H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t16-,18-,19+,21-,22-,24-,25+/m0/s1

InChI Key

SDGIBJVOLGWMJS-XQQHUQLZSA-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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Indole or derivatives
N-acylpyrrolidine
2-chlorophenol
2-halophenol
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Chlorobenzene
Halobenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Aryl chloride
Monocyclic benzene moiety
Aryl halide
Benzenoid
Fatty amide
Tertiary carboxylic acid amide
Pyrrolidine
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Guanidine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
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	-0.61	ChemAxon
pKa (Strongest Acidic)	3.03	ChemAxon
pKa (Strongest Basic)	12.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	208.08 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	169.9 m³·mol⁻¹	ChemAxon
Polarizability	65.89 Å³	ChemAxon
Number of Rings	3	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

30827949

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73351990

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3as,6r,7as)-n-(4-carbamimidamidobutyl)-1-[(2r,3s)-2-{[(2s)-3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid (NP0291108)

MOL for NP0291108 ((2s,3as,6r,7as)-n-(4-carbamimidamidobutyl)-1-[(2r,3s)-2-{[(2s)-3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D MOL for NP0291108 ((2s,3as,6r,7as)-n-(4-carbamimidamidobutyl)-1-[(2r,3s)-2-{[(2s)-3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D SDF for NP0291108 ((2s,3as,6r,7as)-n-(4-carbamimidamidobutyl)-1-[(2r,3s)-2-{[(2s)-3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D-SDF for NP0291108 ((2s,3as,6r,7as)-n-(4-carbamimidamidobutyl)-1-[(2r,3s)-2-{[(2s)-3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

PDB for NP0291108 ((2s,3as,6r,7as)-n-(4-carbamimidamidobutyl)-1-[(2r,3s)-2-{[(2s)-3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D PDB for NP0291108 ((2s,3as,6r,7as)-n-(4-carbamimidamidobutyl)-1-[(2r,3s)-2-{[(2s)-3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

SMILES for NP0291108 ((2s,3as,6r,7as)-n-(4-carbamimidamidobutyl)-1-[(2r,3s)-2-{[(2s)-3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

INCHI for NP0291108 ((2s,3as,6r,7as)-n-(4-carbamimidamidobutyl)-1-[(2r,3s)-2-{[(2s)-3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

Structure for NP0291108 ((2s,3as,6r,7as)-n-(4-carbamimidamidobutyl)-1-[(2r,3s)-2-{[(2s)-3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D Structure for NP0291108 ((2s,3as,6r,7as)-n-(4-carbamimidamidobutyl)-1-[(2r,3s)-2-{[(2s)-3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)