NP-MRD: Showing NP-Card for 2-[(3-hydroxyquinolin-2-yl)formamido]-n-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid (NP0187862)

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Record Information

Version

2.0

Created at

2022-09-04 04:06:11 UTC

Updated at

2022-09-04 04:06:11 UTC

NP-MRD ID

NP0187862

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(3-hydroxyquinolin-2-yl)formamido]-n-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid

Description

2-[(3-Hydroxyquinolin-2-yl)formamido]-N-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on 2-[(3-hydroxyquinolin-2-yl)formamido]-N-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042206062D          

 42 43  0  0  0  0            999 V2000
    4.2699   -5.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1602   -6.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9703   -6.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -5.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -7.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  1  0  0  0  0
 32 41  2  0  0  0  0
 41 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042206062D          

 42 43  0  0  0  0            999 V2000
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   11.2910   -9.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712   -8.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413   -7.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1012   -6.7461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712   -5.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113   -8.7730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7214   -8.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2615   -9.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0717   -9.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6118   -9.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4219   -9.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9620  -10.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6919  -10.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818  -11.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3417  -10.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316  -10.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915  -10.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1814  -10.1762    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  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
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 32 41  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0187862

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(CSC)N(C)C(=O)C(CSC)N(C)C(=O)CN=C(O)C(CSC)NC(=O)C1=C(O)C=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H37N5O7S3/c1-31(19(14-41-5)26(37)32(2)20(15-42-6)27(38)39-3)22(34)12-28-24(35)18(13-40-4)30-25(36)23-21(33)11-16-9-7-8-10-17(16)29-23/h7-11,18-20,33H,12-15H2,1-6H3,(H,28,35)(H,30,36)

> <INCHI_KEY>
FAHSFXZEUSTLEQ-UHFFFAOYSA-N

> <FORMULA>
C27H37N5O7S3

> <MOLECULAR_WEIGHT>
639.8

> <EXACT_MASS>
639.185512073

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
66.31731732069525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-hydroxyquinolin-2-yl)formamido]-N-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid

> <JCHEM_LOGP>
2.5254620040000013

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.038119886773105

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.251216212248746

> <JCHEM_PKA_STRONGEST_BASIC>
1.4724300504273335

> <JCHEM_POLAR_SURFACE_AREA>
161.73

> <JCHEM_REFRACTIVITY>
165.75619999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-hydroxyquinolin-2-yl)formamido]-N-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       7.970  -9.973   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.979 -11.138   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.491 -10.847   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.995  -9.391   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.499 -12.011   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.995 -13.466   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      12.003 -14.630   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      11.499 -16.085   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      13.011 -11.720   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      13.515 -10.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.019 -12.884   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.515 -14.339   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.532 -12.593   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.036 -11.138   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      15.028  -9.973   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0      15.532  -8.518   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      16.540 -13.757   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      16.036 -15.212   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.052 -13.466   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.556 -12.011   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      19.060 -14.630   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      20.573 -14.339   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      21.581 -15.503   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      21.077 -16.958   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      23.093 -15.212   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.597 -13.757   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0      22.589 -12.593   0.000  0.00  0.00           S+0
HETATM   28  C   UNK     0      23.093 -11.138   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      24.101 -16.376   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      25.613 -16.085   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      26.117 -14.630   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      26.622 -17.249   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      28.134 -16.958   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      29.142 -18.122   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.654 -17.831   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.662 -18.995   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.158 -20.451   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.646 -20.742   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.638 -19.578   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.126 -19.869   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.117 -18.704   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      24.605 -18.995   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    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   25   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   41                                                  
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   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   32   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Value	Source
2-[(3-Hydroxyquinolin-2-yl)formamido]-N-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidate	Generator
2-[(3-Hydroxyquinolin-2-yl)formamido]-N-{[(1-{[1-methoxy-3-(methylsulphanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulphanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulphanyl)propanimidate	Generator
2-[(3-Hydroxyquinolin-2-yl)formamido]-N-{[(1-{[1-methoxy-3-(methylsulphanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulphanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulphanyl)propanimidic acid	Generator

Chemical Formula

C₂₇H₃₇N₅O₇S₃

Average Mass

639.8000 Da

Monoisotopic Mass

639.18551 Da

IUPAC Name

2-[(3-hydroxyquinolin-2-yl)formamido]-N-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid

Traditional Name

2-[(3-hydroxyquinolin-2-yl)formamido]-N-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C(CSC)N(C)C(=O)C(CSC)N(C)C(=O)CN=C(O)C(CSC)NC(=O)C1=C(O)C=C2C=CC=CC2=N1

InChI Identifier

InChI=1S/C27H37N5O7S3/c1-31(19(14-41-5)26(37)32(2)20(15-42-6)27(38)39-3)22(34)12-28-24(35)18(13-40-4)30-25(36)23-21(33)11-16-9-7-8-10-17(16)29-23/h7-11,18-20,33H,12-15H2,1-6H3,(H,28,35)(H,30,36)

InChI Key

FAHSFXZEUSTLEQ-UHFFFAOYSA-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 peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Quinoline-2-carboxamide
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Hydroxyquinoline
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Quinoline
Pyridine carboxylic acid or derivatives
2-heteroaryl carboxamide
Hydroxypyridine
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous acid
Methyl ester
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Dialkylthioether
Sulfenyl compound
Thioether
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur 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	2.53	ChemAxon
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	1.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	161.73 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	165.76 m³·mol⁻¹	ChemAxon
Polarizability	66.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

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

76038863

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(3-hydroxyquinolin-2-yl)formamido]-n-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid (NP0187862)

MOL for NP0187862 (2-[(3-hydroxyquinolin-2-yl)formamido]-n-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid)

3D MOL for NP0187862 (2-[(3-hydroxyquinolin-2-yl)formamido]-n-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid)

3D SDF for NP0187862 (2-[(3-hydroxyquinolin-2-yl)formamido]-n-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid)

3D-SDF for NP0187862 (2-[(3-hydroxyquinolin-2-yl)formamido]-n-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid)

PDB for NP0187862 (2-[(3-hydroxyquinolin-2-yl)formamido]-n-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid)

3D PDB for NP0187862 (2-[(3-hydroxyquinolin-2-yl)formamido]-n-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid)

SMILES for NP0187862 (2-[(3-hydroxyquinolin-2-yl)formamido]-n-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid)

INCHI for NP0187862 (2-[(3-hydroxyquinolin-2-yl)formamido]-n-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid)

Structure for NP0187862 (2-[(3-hydroxyquinolin-2-yl)formamido]-n-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid)

3D Structure for NP0187862 (2-[(3-hydroxyquinolin-2-yl)formamido]-n-{[(1-{[1-methoxy-3-(methylsulfanyl)-1-oxopropan-2-yl](methyl)carbamoyl}-2-(methylsulfanyl)ethyl)(methyl)carbamoyl]methyl}-3-(methylsulfanyl)propanimidic acid)